CID 491275

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

Structural Information

Molecular Formula
C28H27N7O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H]([C@@H](C4=CC=C(C=C4)C5=NNN=N5)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C28H27N7O5/c36-24(16-6-8-17(9-7-16)25-31-33-34-32-25)23(28(38)39)30-27(37)18-10-11-22-21(14-18)29-26(19-12-13-40-15-19)35(22)20-4-2-1-3-5-20/h6-15,20,23-24,36H,1-5H2,(H,30,37)(H,38,39)(H,31,32,33,34)/t23-,24+/m0/s1
InChIKey
QILXGKTYNCWULV-BJKOFHAPSA-N
Compound name
(2S,3R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-hydroxy-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.2074 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.21468 209.5
[M+Na]+ 564.19662 211.8
[M-H]- 540.20012 218.3
[M+NH4]+ 559.24122 207.6
[M+K]+ 580.17056 208.1
[M+H-H2O]+ 524.20466 199.0
[M+HCOO]- 586.20560 218.7
[M+CH3COO]- 600.22125 214.2
[M+Na-2H]- 562.18207 204.8
[M]+ 541.20685 208.4
[M]- 541.20795 208.4
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.