CID 16186107

L-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l-l-k-k-l

Structural Information

Molecular Formula
C168H324N42O29
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C168H324N42O29/c1-99(2)85-113(183)141(211)184-114(57-29-43-71-169)142(212)185-121(64-36-50-78-176)149(219)198-134(92-106(15)16)162(232)204-128(86-100(3)4)156(226)192-115(58-30-44-72-170)143(213)186-122(65-37-51-79-177)150(220)199-135(93-107(17)18)163(233)205-129(87-101(5)6)157(227)193-116(59-31-45-73-171)144(214)187-123(66-38-52-80-178)151(221)200-136(94-108(19)20)164(234)206-130(88-102(7)8)158(228)194-117(60-32-46-74-172)145(215)188-124(67-39-53-81-179)152(222)201-137(95-109(21)22)165(235)207-131(89-103(9)10)159(229)195-118(61-33-47-75-173)146(216)189-125(68-40-54-82-180)153(223)202-138(96-110(23)24)166(236)208-132(90-104(11)12)160(230)196-119(62-34-48-76-174)147(217)190-126(69-41-55-83-181)154(224)203-139(97-111(25)26)167(237)209-133(91-105(13)14)161(231)197-120(63-35-49-77-175)148(218)191-127(70-42-56-84-182)155(225)210-140(168(238)239)98-112(27)28/h99-140H,29-98,169-183H2,1-28H3,(H,184,211)(H,185,212)(H,186,213)(H,187,214)(H,188,215)(H,189,216)(H,190,217)(H,191,218)(H,192,226)(H,193,227)(H,194,228)(H,195,229)(H,196,230)(H,197,231)(H,198,219)(H,199,220)(H,200,221)(H,201,222)(H,202,223)(H,203,224)(H,204,232)(H,205,233)(H,206,234)(H,207,235)(H,208,236)(H,209,237)(H,210,225)(H,238,239)/t113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-/m0/s1
InChIKey
RPAACMIEIQZIFH-LNRDUVAKSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3394.5168 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3395.5241 460.1
[M+Na]+ 3417.5060 444.8
[M-H]- 3393.5095 454.9
[M+NH4]+ 3412.5506 447.8
[M+K]+ 3433.4800 442.2
[M+H-H2O]+ 3377.5141 444.6
[M+HCOO]- 3439.5150 441.6
[M+CH3COO]- 3453.5307 437.0
[M+Na-2H]- 3415.4915 446.5
[M]+ 3394.5163 401.7
[M]- 3394.5173 401.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.