CID 6479963

(2e)-3-[4-({[1-(tert-butoxycarbonyl)-4-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)piperidin-4-yl]carbonyl}amino)phenyl]acrylic acid

Structural Information

Molecular Formula
C38H43N5O7
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C38H43N5O7/c1-37(2,3)50-36(48)42-20-18-38(19-21-42,35(47)39-28-13-9-25(10-14-28)11-16-32(44)45)41-34(46)26-12-15-31-30(23-26)40-33(27-17-22-49-24-27)43(31)29-7-5-4-6-8-29/h9-17,22-24,29H,4-8,18-21H2,1-3H3,(H,39,47)(H,41,46)(H,44,45)/b16-11+
InChIKey
ILCCMMQOLRADME-LFIBNONCSA-N
Compound name
(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.3162 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.32348 252.1
[M+Na]+ 704.30542 249.2
[M-H]- 680.30892 262.9
[M+NH4]+ 699.35002 248.9
[M+K]+ 720.27936 247.8
[M+H-H2O]+ 664.31346 241.1
[M+HCOO]- 726.31440 258.2
[M+CH3COO]- 740.33005 273.5
[M+Na-2H]- 702.29087 246.9
[M]+ 681.31565 249.3
[M]- 681.31675 249.3
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.