CID 6480021

(e)-3-[4-[[(2r)-2-[[1-cyclohexyl-2-(3-furyl)-6-methyl-benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C31H32N4O5
SMILES
CC1=CC2=C(C=C1C(=O)N[C@H](C)C(=O)NC3=CC=C(C=C3)/C=C/C(=O)O)N=C(N2C4CCCCC4)C5=COC=C5
InChI
InChI=1S/C31H32N4O5/c1-19-16-27-26(34-29(22-14-15-40-18-22)35(27)24-6-4-3-5-7-24)17-25(19)31(39)32-20(2)30(38)33-23-11-8-21(9-12-23)10-13-28(36)37/h8-18,20,24H,3-7H2,1-2H3,(H,32,39)(H,33,38)(H,36,37)/b13-10+/t20-/m1/s1
InChIKey
SWUBPZUKAZVKEX-XEDBTPMOSA-N
Compound name
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)-6-methylbenzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.23724 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24452 228.8
[M+Na]+ 563.22646 230.0
[M-H]- 539.22996 239.2
[M+NH4]+ 558.27106 231.7
[M+K]+ 579.20040 226.2
[M+H-H2O]+ 523.23450 218.5
[M+HCOO]- 585.23544 242.7
[M+CH3COO]- 599.25109 251.8
[M+Na-2H]- 561.21191 222.7
[M]+ 540.23669 228.2
[M]- 540.23779 228.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.