CID 135446964

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

Structural Information

Molecular Formula
C34H37N5O4
SMILES
C[C@@H]1CCCC[C@H]1N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=CN6
InChI
InChI=1S/C34H37N5O4/c1-22-7-2-3-9-28(22)39-29-16-13-24(21-27(29)37-31(39)26-8-6-20-35-26)32(42)38-34(18-4-5-19-34)33(43)36-25-14-10-23(11-15-25)12-17-30(40)41/h6,8,10-17,20-22,28,35H,2-5,7,9,18-19H2,1H3,(H,36,43)(H,38,42)(H,40,41)/b17-12+/t22-,28-/m1/s1
InChIKey
WGNNSULHEAJFMN-QFCPFQMLSA-N
Compound name
(E)-3-[4-[[1-[[1-[(1R,2R)-2-methylcyclohexyl]-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

579.28455 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.29183 230.8
[M+Na]+ 602.27377 230.6
[M-H]- 578.27727 241.4
[M+NH4]+ 597.31837 235.0
[M+K]+ 618.24771 224.5
[M+H-H2O]+ 562.28181 220.4
[M+HCOO]- 624.28275 242.3
[M+CH3COO]- 638.29840 234.5
[M+Na-2H]- 600.25922 222.9
[M]+ 579.28400 225.1
[M]- 579.28510 225.1
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.