CID 26528

1-(2-hydroxyethyl)-4-phenylisonipecotic acid ethyl ester benzilate (ester) hydrochloride

Structural Information

Molecular Formula
C30H33NO5
SMILES
CCOC(=O)C1(CCN(CC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C30H33NO5/c1-2-35-27(32)29(24-12-6-3-7-13-24)18-20-31(21-19-29)22-23-36-28(33)30(34,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,34H,2,18-23H2,1H3
InChIKey
CZOKMBVUURFMSC-UHFFFAOYSA-N
Compound name
ethyl 1-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.23587 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.24315 221.1
[M+Na]+ 510.22509 220.9
[M-H]- 486.22859 228.5
[M+NH4]+ 505.26969 225.8
[M+K]+ 526.19903 216.7
[M+H-H2O]+ 470.23313 208.5
[M+HCOO]- 532.23407 232.7
[M+CH3COO]- 546.24972 232.9
[M+Na-2H]- 508.21054 221.5
[M]+ 487.23532 218.6
[M]- 487.23642 218.6
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.