CID 490740

(2s)-3-(4-tert-butoxyphenyl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C31H35N3O5
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H35N3O5/c1-31(2,3)39-24-12-9-20(10-13-24)17-26(30(36)37)33-29(35)21-11-14-27-25(18-21)32-28(22-15-16-38-19-22)34(27)23-7-5-4-6-8-23/h9-16,18-19,23,26H,4-8,17H2,1-3H3,(H,33,35)(H,36,37)/t26-/m0/s1
InChIKey
GAWHSFADRYLMQM-SANMLTNESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2577 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.26498 226.2
[M+Na]+ 552.24692 227.6
[M-H]- 528.25042 236.4
[M+NH4]+ 547.29152 229.9
[M+K]+ 568.22086 224.8
[M+H-H2O]+ 512.25496 216.4
[M+HCOO]- 574.25590 238.1
[M+CH3COO]- 588.27155 246.2
[M+Na-2H]- 550.23237 222.2
[M]+ 529.25715 227.2
[M]- 529.25825 227.2
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.