CID 491243

(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[4-(2-methyltetrazol-5-yl)phenyl]propanoic acid

Structural Information

Molecular Formula
C29H29N7O4
SMILES
CN1N=C(N=N1)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C29H29N7O4/c1-35-33-26(32-34-35)19-9-7-18(8-10-19)15-24(29(38)39)31-28(37)20-11-12-25-23(16-20)30-27(21-13-14-40-17-21)36(25)22-5-3-2-4-6-22/h7-14,16-17,22,24H,2-6,15H2,1H3,(H,31,37)(H,38,39)/t24-/m0/s1
InChIKey
LCNVIARCJDONBP-DEOSSOPVSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(2-methyltetrazol-5-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2281 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.23538 217.4
[M+Na]+ 562.21732 221.7
[M-H]- 538.22082 228.2
[M+NH4]+ 557.26192 217.1
[M+K]+ 578.19126 217.1
[M+H-H2O]+ 522.22536 205.6
[M+HCOO]- 584.22630 229.5
[M+CH3COO]- 598.24195 223.0
[M+Na-2H]- 560.20277 211.8
[M]+ 539.22755 219.1
[M]- 539.22865 219.1
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.