CID 6480014

(e)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C34H37N5O4
SMILES
CN1C=CC=C1C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NC5(CCCC5)C(=O)NC6=CC=C(C=C6)/C=C/C(=O)O
InChI
InChI=1S/C34H37N5O4/c1-38-21-7-10-29(38)31-36-27-22-24(14-17-28(27)39(31)26-8-3-2-4-9-26)32(42)37-34(19-5-6-20-34)33(43)35-25-15-11-23(12-16-25)13-18-30(40)41/h7,10-18,21-22,26H,2-6,8-9,19-20H2,1H3,(H,35,43)(H,37,42)(H,40,41)/b18-13+
InChIKey
CUBPUVDLHOFVMJ-QGOAFFKASA-N
Compound name
(E)-3-[4-[[1-[[1-cyclohexyl-2-(1-methylpyrrol-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.29183 231.8
[M+Na]+ 602.27377 232.0
[M-H]- 578.27727 243.6
[M+NH4]+ 597.31837 236.6
[M+K]+ 618.24771 226.4
[M+H-H2O]+ 562.28181 221.0
[M+HCOO]- 624.28275 244.7
[M+CH3COO]- 638.29840 236.0
[M+Na-2H]- 600.25922 224.0
[M]+ 579.28400 227.6
[M]- 579.28510 227.6
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.