CID 3051067

3,4-piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-

Structural Information

Molecular Formula
C23H27NO4
SMILES
CC(=O)O[C@H]1C[C@H](N(C[C@@]1(C)OC(=O)C)CC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H27NO4/c1-17(25)27-22-14-21(20-12-8-5-9-13-20)24(15-19-10-6-4-7-11-19)16-23(22,3)28-18(2)26/h4-13,21-22H,14-16H2,1-3H3/t21-,22-,23+/m0/s1
InChIKey
QTLYHUNUMGVCPU-RJGXRXQPSA-N
Compound name
[(2S,4S,5R)-5-acetyloxy-1-benzyl-5-methyl-2-phenylpiperidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.194 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20128 192.9
[M+Na]+ 404.18322 205.6
[M+NH4]+ 399.22782 200.6
[M+K]+ 420.15716 196.7
[M-H]- 380.18672 197.4
[M+Na-2H]- 402.16867 201.5
[M]+ 381.19345 196.0
[M]- 381.19455 196.0
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.