CID 3010259

Chembl511154

Structural Information

Molecular Formula
C33H42N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CN=C(N5)C6=CC=CC=C6
InChI
InChI=1S/C33H42N4O2/c38-33(39)31(26-12-6-2-7-13-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-25(17-19-36)30-20-34-32(35-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,20,25-26,28-29,31H,2,6-7,12-13,16-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
InChIKey
QGYNEQRVRFAHAC-ILJQZKEFSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(2-phenyl-1H-imidazol-5-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

526.33075 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.33803 225.5
[M+Na]+ 549.31997 221.8
[M-H]- 525.32347 233.5
[M+NH4]+ 544.36457 225.1
[M+K]+ 565.29391 213.7
[M+H-H2O]+ 509.32801 211.1
[M+HCOO]- 571.32895 228.6
[M+CH3COO]- 585.34460 226.8
[M+Na-2H]- 547.30542 213.3
[M]+ 526.33020 211.8
[M]- 526.33130 211.8
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.