CID 6479999

(2e)-3-[4-({[1-({[1-[(2s,6s)-2,6-dimethylcyclohexyl]-2-(2-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]acrylic acid

Structural Information

Molecular Formula
C35H38N4O5
SMILES
C[C@H]1CCC[C@@H](C1N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=CO6)C
InChI
InChI=1S/C35H38N4O5/c1-22-7-5-8-23(2)31(22)39-28-16-13-25(21-27(28)37-32(39)29-9-6-20-44-29)33(42)38-35(18-3-4-19-35)34(43)36-26-14-10-24(11-15-26)12-17-30(40)41/h6,9-17,20-23,31H,3-5,7-8,18-19H2,1-2H3,(H,36,43)(H,38,42)(H,40,41)/b17-12+/t22-,23-/m0/s1
InChIKey
NPBDJRQHDBHCLC-HEIXFDNSSA-N
Compound name
(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-2-(furan-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.28424 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.29152 237.7
[M+Na]+ 617.27346 238.4
[M-H]- 593.27696 251.4
[M+NH4]+ 612.31806 242.1
[M+K]+ 633.24740 234.5
[M+H-H2O]+ 577.28150 228.5
[M+HCOO]- 639.28244 250.6
[M+CH3COO]- 653.29809 242.4
[M+Na-2H]- 615.25891 229.1
[M]+ 594.28369 235.7
[M]- 594.28479 235.7
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.