CID 5276928

(2r)-2-cyclohexyl-2-[(4s)-3-[[4-(2-oxo-3h-benzimidazol-1-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C31H40N4O3
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)N4C5=CC=CC=C5NC4=O)C6=CC=CC=C6
InChI
InChI=1S/C31H40N4O3/c36-30(37)29(23-11-5-2-6-12-23)34-20-24(26(21-34)22-9-3-1-4-10-22)19-33-17-15-25(16-18-33)35-28-14-8-7-13-27(28)32-31(35)38/h1,3-4,7-10,13-14,23-26,29H,2,5-6,11-12,15-21H2,(H,32,38)(H,36,37)/t24?,26-,29-/m1/s1
InChIKey
DSHOLSFIYBAMKG-SMXXFVJNSA-N
Compound name
(2R)-2-cyclohexyl-2-[(4S)-3-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.31006 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31734 223.3
[M+Na]+ 539.29928 222.3
[M-H]- 515.30278 230.2
[M+NH4]+ 534.34388 224.9
[M+K]+ 555.27322 214.6
[M+H-H2O]+ 499.30732 210.2
[M+HCOO]- 561.30826 227.2
[M+CH3COO]- 575.32391 225.7
[M+Na-2H]- 537.28473 212.8
[M]+ 516.30951 212.7
[M]- 516.31061 212.7
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.