CID 6480007

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

Structural Information

Molecular Formula
C34H36N4O5
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=CO6
InChI
InChI=1S/C34H36N4O5/c1-22-7-2-3-8-27(22)38-28-16-13-24(21-26(28)36-31(38)29-9-6-20-43-29)32(41)37-34(18-4-5-19-34)33(42)35-25-14-10-23(11-15-25)12-17-30(39)40/h6,9-17,20-22,27H,2-5,7-8,18-19H2,1H3,(H,35,42)(H,37,41)(H,39,40)/b17-12+/t22-,27-/m1/s1
InChIKey
SZTROQDPKACYTM-LIDCAAFSSA-N
Compound name
(E)-3-[4-[[1-[[2-(furan-2-yl)-1-[(1R,2R)-2-methylcyclohexyl]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

580.26855 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.27583 232.7
[M+Na]+ 603.25777 233.0
[M-H]- 579.26127 246.2
[M+NH4]+ 598.30237 237.4
[M+K]+ 619.23171 229.2
[M+H-H2O]+ 563.26581 223.3
[M+HCOO]- 625.26675 246.0
[M+CH3COO]- 639.28240 237.5
[M+Na-2H]- 601.24322 225.2
[M]+ 580.26800 229.9
[M]- 580.26910 229.9
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.