CID 16186113

K-k-a-k-k-k-a-k-k-k-a-k-k-k-a-k-k-k-a-k-k-k-a-k-k-k-a-k

Structural Information

Molecular Formula
C147H289N49O29
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C147H289N49O29/c1-92(170-128(205)100(51-9-30-72-149)183-127(204)99(169)50-8-29-71-148)120(197)177-107(58-16-37-79-156)135(212)190-113(64-22-43-85-162)141(218)184-101(52-10-31-73-150)129(206)171-93(2)121(198)178-108(59-17-38-80-157)136(213)191-114(65-23-44-86-163)142(219)185-102(53-11-32-74-151)130(207)172-94(3)122(199)179-109(60-18-39-81-158)137(214)192-115(66-24-45-87-164)143(220)186-103(54-12-33-75-152)131(208)173-95(4)123(200)180-110(61-19-40-82-159)138(215)193-116(67-25-46-88-165)144(221)187-104(55-13-34-76-153)132(209)174-96(5)124(201)181-111(62-20-41-83-160)139(216)194-117(68-26-47-89-166)145(222)188-105(56-14-35-77-154)133(210)175-97(6)125(202)182-112(63-21-42-84-161)140(217)195-118(69-27-48-90-167)146(223)189-106(57-15-36-78-155)134(211)176-98(7)126(203)196-119(147(224)225)70-28-49-91-168/h92-119H,8-91,148-169H2,1-7H3,(H,170,205)(H,171,206)(H,172,207)(H,173,208)(H,174,209)(H,175,210)(H,176,211)(H,177,197)(H,178,198)(H,179,199)(H,180,200)(H,181,201)(H,182,202)(H,183,204)(H,184,218)(H,185,219)(H,186,220)(H,187,221)(H,188,222)(H,189,223)(H,190,212)(H,191,213)(H,192,214)(H,193,215)(H,194,216)(H,195,217)(H,196,203)(H,224,225)/t92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1
InChIKey
LCRLFCPWLFFZPR-RODBUEGRSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

3205.2646 Da
Monoisotopic Mass

-14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3206.2719 364.4
[M+Na]+ 3228.2538 352.5
[M-H]- 3204.2573 360.6
[M+NH4]+ 3223.2984 355.1
[M+K]+ 3244.2278 351.7
[M+H-H2O]+ 3188.2619 354.0
[M+HCOO]- 3250.2628 351.3
[M+CH3COO]- 3264.2785 348.9
[M+Na-2H]- 3226.2393 360.1
[M]+ 3205.2641 316.8
[M]- 3205.2651 316.8
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.