CID 9958101

2-[4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester

Structural Information

Molecular Formula
C33H39NO4
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)OC
InChI
InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3
InChIKey
PGQMZSGBFIPEKX-UHFFFAOYSA-N
Compound name
methyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

513.2879 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.29518 227.5
[M+Na]+ 536.27712 226.3
[M-H]- 512.28062 234.6
[M+NH4]+ 531.32172 229.5
[M+K]+ 552.25106 221.1
[M+H-H2O]+ 496.28516 215.3
[M+HCOO]- 558.28610 236.3
[M+CH3COO]- 572.30175 242.2
[M+Na-2H]- 534.26257 226.0
[M]+ 513.28735 224.3
[M]- 513.28845 224.3
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

patents stripe