CID 491225

Schembl5122120

Structural Information

Molecular Formula
C28H27N7O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C5=NNN=N5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C28H27N7O4/c36-27(30-23(28(37)38)14-17-6-8-18(9-7-17)25-31-33-34-32-25)19-10-11-24-22(15-19)29-26(20-12-13-39-16-20)35(24)21-4-2-1-3-5-21/h6-13,15-16,21,23H,1-5,14H2,(H,30,36)(H,37,38)(H,31,32,33,34)/t23-/m0/s1
InChIKey
MWPKTKIEOXCJRR-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

525.21246 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.21974 210.3
[M+Na]+ 548.20168 213.8
[M-H]- 524.20518 219.8
[M+NH4]+ 543.24628 209.7
[M+K]+ 564.17562 208.9
[M+H-H2O]+ 508.20972 198.8
[M+HCOO]- 570.21066 221.5
[M+CH3COO]- 584.22631 215.6
[M+Na-2H]- 546.18713 205.9
[M]+ 525.21191 209.8
[M]- 525.21301 209.8
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.