CID 6479998

(e)-3-[4-[[1-[[1-[(2s,6s)-2,6-dimethylcyclohexyl]-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C36H41N5O4
SMILES
C[C@H]1CCC[C@@H](C1N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CC=CN6C)C
InChI
InChI=1S/C36H41N5O4/c1-23-8-6-9-24(2)32(23)41-29-17-14-26(22-28(29)38-33(41)30-10-7-21-40(30)3)34(44)39-36(19-4-5-20-36)35(45)37-27-15-11-25(12-16-27)13-18-31(42)43/h7,10-18,21-24,32H,4-6,8-9,19-20H2,1-3H3,(H,37,45)(H,39,44)(H,42,43)/b18-13+/t23-,24-/m0/s1
InChIKey
NSASBWZOONERAJ-KUTJWLRTSA-N
Compound name
(E)-3-[4-[[1-[[1-[(2S,6S)-2,6-dimethylcyclohexyl]-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

607.31586 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.32314 241.6
[M+Na]+ 630.30508 242.5
[M-H]- 606.30858 253.7
[M+NH4]+ 625.34968 245.7
[M+K]+ 646.27902 236.6
[M+H-H2O]+ 590.31312 231.2
[M+HCOO]- 652.31406 253.7
[M+CH3COO]- 666.32971 245.5
[M+Na-2H]- 628.29053 231.5
[M]+ 607.31531 238.8
[M]- 607.31641 238.8
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.