CID 6479986

(2e)-3-{4-[({1-[({1-[(1r,4s)-bicyclo[2.2.1]hept-2-yl]-2-pyridin-2-yl-1h-benzimidazol-5-yl}carbonyl)amino]cyclopentyl}carbonyl)amino]phenyl}acrylic acid

Structural Information

Molecular Formula
C35H35N5O4
SMILES
C1CCC(C1)(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC=CC=N5)C6C[C@H]7CC[C@@H]6C7
InChI
InChI=1S/C35H35N5O4/c41-31(42)15-9-22-7-12-26(13-8-22)37-34(44)35(16-2-3-17-35)39-33(43)25-11-14-29-28(21-25)38-32(27-5-1-4-18-36-27)40(29)30-20-23-6-10-24(30)19-23/h1,4-5,7-9,11-15,18,21,23-24,30H,2-3,6,10,16-17,19-20H2,(H,37,44)(H,39,43)(H,41,42)/b15-9+/t23-,24+,30?/m0/s1
InChIKey
GIENHDISBFZWLY-LLTXSWMLSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylbenzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.2689 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.27618 227.5
[M+Na]+ 612.25812 228.1
[M-H]- 588.26162 239.8
[M+NH4]+ 607.30272 235.2
[M+K]+ 628.23206 223.0
[M+H-H2O]+ 572.26616 218.6
[M+HCOO]- 634.26710 240.5
[M+CH3COO]- 648.28275 232.3
[M+Na-2H]- 610.24357 219.9
[M]+ 589.26835 225.6
[M]- 589.26945 225.6
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.