CID 71597772

Kwvrlgrkllrrlkkpfk

Structural Information

Molecular Formula
C110H192N36O19
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)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](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C110H192N36O19/c1-63(2)55-81(140-97(155)78(43-29-53-128-110(123)124)136-104(162)89(67(9)10)145-102(160)86(139-90(148)71(116)34-16-21-45-111)60-69-61-129-72-35-15-14-33-70(69)72)91(149)130-62-88(147)131-73(40-26-50-125-107(117)118)92(150)132-75(37-18-23-47-113)95(153)142-84(58-66(7)8)100(158)143-83(57-65(5)6)99(157)135-76(41-27-51-126-108(119)120)93(151)133-77(42-28-52-127-109(121)122)96(154)141-82(56-64(3)4)98(156)134-74(36-17-22-46-112)94(152)137-79(38-19-24-48-114)105(163)146-54-30-44-87(146)103(161)144-85(59-68-31-12-11-13-32-68)101(159)138-80(106(164)165)39-20-25-49-115/h11-15,31-33,35,61,63-67,71,73-87,89,129H,16-30,34,36-60,62,111-116H2,1-10H3,(H,130,149)(H,131,147)(H,132,150)(H,133,151)(H,134,156)(H,135,157)(H,136,162)(H,137,152)(H,138,159)(H,139,148)(H,140,155)(H,141,154)(H,142,153)(H,143,158)(H,144,161)(H,145,160)(H,164,165)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)(H4,123,124,128)/t71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,89-/m0/s1
InChIKey
ZCHOPURCHHGUIJ-KMDRGRFISA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2321.5164 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2322.5237 375.0
[M+Na]+ 2344.5056 353.5
[M-H]- 2320.5091 373.4
[M+NH4]+ 2339.5502 361.9
[M+K]+ 2360.4796 357.8
[M+H-H2O]+ 2304.5137 349.8
[M+HCOO]- 2366.5146 357.2
[M+CH3COO]- 2380.5303 354.7
[M+Na-2H]- 2342.4911 393.2
[M]+ 2321.5159 311.3
[M]- 2321.5169 311.3
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.