CID 490980

(2s)-2-[[1-cyclohexyl-2-(1,1-dimethylbut-3-enyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C30H34N4O4
SMILES
CC(C)(CC=C)C1=NC2=C(N1C3CCCCC3)C=CC(=C2)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O
InChI
InChI=1S/C30H34N4O4/c1-4-14-30(2,3)29-32-24-15-18(10-13-25(24)34(29)19-8-6-5-7-9-19)27(36)33-26(28(37)38)22-17-31-23-12-11-20(35)16-21(22)23/h4,10-13,15-17,19,26,31,35H,1,5-9,14H2,2-3H3,(H,33,36)(H,37,38)/t26-/m0/s1
InChIKey
NXXZESMRBVFVRV-SANMLTNESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(2-methylpent-4-en-2-yl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.258 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.26528 223.8
[M+Na]+ 537.24722 226.6
[M-H]- 513.25072 228.1
[M+NH4]+ 532.29182 228.4
[M+K]+ 553.22116 220.1
[M+H-H2O]+ 497.25526 214.9
[M+HCOO]- 559.25620 232.5
[M+CH3COO]- 573.27185 242.3
[M+Na-2H]- 535.23267 220.1
[M]+ 514.25745 222.2
[M]- 514.25855 222.2
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.