CID 467962

Kh-154

Structural Information

Molecular Formula
C57H80N12O9
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C57H80N12O9/c1-33(2)24-42(48(70)30-49(71)63-44(25-34(3)4)52(73)66-45(27-36-14-9-7-10-15-36)53(74)65-43(51(60)72)26-38-19-21-39(58)22-20-38)64-56(77)50(35(5)6)68-54(75)46(28-37-16-11-8-12-17-37)67-55(76)47-18-13-23-69(47)57(78)41(59)29-40-31-61-32-62-40/h7-12,14-17,19-22,31-35,41-48,50,70H,13,18,23-30,58-59H2,1-6H3,(H2,60,72)(H,61,62)(H,63,71)(H,64,77)(H,65,74)(H,66,73)(H,67,76)(H,68,75)/t41-,42-,43-,44-,45-,46-,47-,48-,50-/m0/s1
InChIKey
LGNGDPMTNPPAHR-OCOCDLJMSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1076.6171 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.6244 325.8
[M+Na]+ 1099.6063 324.3
[M-H]- 1075.6098 332.9
[M+NH4]+ 1094.6509 328.9
[M+K]+ 1115.5803 323.3
[M+H-H2O]+ 1059.6144 296.8
[M+HCOO]- 1121.6153 327.4
[M+CH3COO]- 1135.6310 328.3
[M+Na-2H]- 1097.5918 358.8
[M]+ 1076.6166 375.1
[M]- 1076.6176 375.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.