CID 446385

N-({4-[4-(2-methyl-1h-imidazol-1-yl)butyl]phenyl}acetyl)-l-seryl-n-(2-cyclohexylethyl)-l-lysinamide

Structural Information

Molecular Formula
C33H52N6O4
SMILES
CC1=NC=CN1CCCCC2=CC=C(C=C2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3
InChI
InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1
InChIKey
WHLPIOSHBKQGHA-KYJUHHDHSA-N
Compound name
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

10
Patents

596.405 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.41228 244.2
[M+Na]+ 619.39422 236.8
[M-H]- 595.39772 246.2
[M+NH4]+ 614.43882 242.4
[M+K]+ 635.36816 233.1
[M+H-H2O]+ 579.40226 231.7
[M+HCOO]- 641.40320 255.9
[M+CH3COO]- 655.41885 268.7
[M+Na-2H]- 617.37967 235.8
[M]+ 596.40445 240.4
[M]- 596.40555 240.4
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

patents stripe