CID 491122

(2r)-3-[4-(carboxymethyloxy)phenyl]-2-[[2-[1-cyclohexyl-2-(2-pyridyl)benzimidazol-5-yl]acetyl]amino]propanoic acid

Structural Information

Molecular Formula
C31H32N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)CC(=O)N[C@H](CC4=CC=C(C=C4)OCC(=O)O)C(=O)O)N=C2C5=CC=CC=N5
InChI
InChI=1S/C31H32N4O6/c36-28(33-26(31(39)40)16-20-9-12-23(13-10-20)41-19-29(37)38)18-21-11-14-27-25(17-21)34-30(24-8-4-5-15-32-24)35(27)22-6-2-1-3-7-22/h4-5,8-15,17,22,26H,1-3,6-7,16,18-19H2,(H,33,36)(H,37,38)(H,39,40)/t26-/m1/s1
InChIKey
CTERPKMGUCANBJ-AREMUKBSSA-N
Compound name
(2R)-3-[4-(carboxymethoxy)phenyl]-2-[[2-(1-cyclohexyl-2-pyridin-2-ylbenzimidazol-5-yl)acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2322 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.23948 226.7
[M+Na]+ 579.22142 226.4
[M-H]- 555.22492 232.7
[M+NH4]+ 574.26602 225.7
[M+K]+ 595.19536 221.8
[M+H-H2O]+ 539.22946 213.9
[M+HCOO]- 601.23040 236.5
[M+CH3COO]- 615.24605 249.6
[M+Na-2H]- 577.20687 223.3
[M]+ 556.23165 225.2
[M]- 556.23275 225.2
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.