CID 6479990

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

Structural Information

Molecular Formula
C32H33N5O4
SMILES
CN1C=CC=C1C2=NC3=C(N2C4CCC4)C=CC(=C3)C(=O)NC5(CCCC5)C(=O)NC6=CC=C(C=C6)/C=C/C(=O)O
InChI
InChI=1S/C32H33N5O4/c1-36-19-5-8-27(36)29-34-25-20-22(12-15-26(25)37(29)24-6-4-7-24)30(40)35-32(17-2-3-18-32)31(41)33-23-13-9-21(10-14-23)11-16-28(38)39/h5,8-16,19-20,24H,2-4,6-7,17-18H2,1H3,(H,33,41)(H,35,40)(H,38,39)/b16-11+
InChIKey
GOIQDTVASMOYFR-LFIBNONCSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclobutyl-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

551.25323 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.26051 230.4
[M+Na]+ 574.24245 230.3
[M-H]- 550.24595 242.2
[M+NH4]+ 569.28705 230.3
[M+K]+ 590.21639 228.4
[M+H-H2O]+ 534.25049 214.9
[M+HCOO]- 596.25143 244.6
[M+CH3COO]- 610.26708 234.8
[M+Na-2H]- 572.22790 222.6
[M]+ 551.25268 237.1
[M]- 551.25378 237.1
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.