CID 3010266

Chembl471765

Structural Information

Molecular Formula
C31H40N4O2
SMILES
CC(C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)C4=CN=C(N4)CC5=CC=CC=C5
InChI
InChI=1S/C31H40N4O2/c1-22(2)30(31(36)37)35-20-26(27(21-35)24-11-7-4-8-12-24)19-34-15-13-25(14-16-34)28-18-32-29(33-28)17-23-9-5-3-6-10-23/h3-12,18,22,25-27,30H,13-17,19-21H2,1-2H3,(H,32,33)(H,36,37)/t26-,27+,30+/m0/s1
InChIKey
FSIBUKMTKYVVLL-PVTPYKNESA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

500.31512 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32240 222.2
[M+Na]+ 523.30434 220.9
[M-H]- 499.30784 228.7
[M+NH4]+ 518.34894 223.9
[M+K]+ 539.27828 213.7
[M+H-H2O]+ 483.31238 209.3
[M+HCOO]- 545.31332 228.2
[M+CH3COO]- 559.32897 225.1
[M+Na-2H]- 521.28979 211.0
[M]+ 500.31457 214.1
[M]- 500.31567 214.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.