CID 135446961

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

Structural Information

Molecular Formula
C34H35N5O4
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=CN5)C6C[C@H]7CC[C@@H]6C7
InChI
InChI=1S/C34H35N5O4/c40-30(41)14-8-21-6-11-25(12-7-21)36-33(43)34(15-1-2-16-34)38-32(42)24-10-13-28-27(20-24)37-31(26-4-3-17-35-26)39(28)29-19-22-5-9-23(29)18-22/h3-4,6-8,10-14,17,20,22-23,29,35H,1-2,5,9,15-16,18-19H2,(H,36,43)(H,38,42)(H,40,41)/b14-8+/t22-,23+,29?/m0/s1
InChIKey
DSNMJXVHQJMEEF-QASJLAQMSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(1H-pyrrol-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

577.2689 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.27618 222.1
[M+Na]+ 600.25812 222.5
[M-H]- 576.26162 234.6
[M+NH4]+ 595.30272 231.8
[M+K]+ 616.23206 218.2
[M+H-H2O]+ 560.26616 215.7
[M+HCOO]- 622.26710 235.4
[M+CH3COO]- 636.28275 227.3
[M+Na-2H]- 598.24357 212.6
[M]+ 577.26835 220.0
[M]- 577.26945 220.0
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.