CID 491267

(3s)-3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-4-[4-(1h-tetrazol-5-yl)phenyl]butanoic acid

Structural Information

Molecular Formula
C29H29N7O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C5=NNN=N5)CC(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C29H29N7O4/c37-26(38)16-22(14-18-6-8-19(9-7-18)27-32-34-35-33-27)30-29(39)20-10-11-25-24(15-20)31-28(21-12-13-40-17-21)36(25)23-4-2-1-3-5-23/h6-13,15,17,22-23H,1-5,14,16H2,(H,30,39)(H,37,38)(H,32,33,34,35)/t22-/m0/s1
InChIKey
PDHJBUJGTPSXCF-QFIPXVFZSA-N
Compound name
(3S)-3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-4-[4-(2H-tetrazol-5-yl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2281 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.23538 214.0
[M+Na]+ 562.21732 217.0
[M-H]- 538.22082 223.3
[M+NH4]+ 557.26192 212.9
[M+K]+ 578.19126 212.0
[M+H-H2O]+ 522.22536 202.4
[M+HCOO]- 584.22630 224.9
[M+CH3COO]- 598.24195 218.9
[M+Na-2H]- 560.20277 209.2
[M]+ 539.22755 213.8
[M]- 539.22865 213.8
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.