CID 12298192

Einecs 282-341-7

Structural Information

Molecular Formula
C21H26N2O2
SMILES
C[C@H]1CN(CC[C@@]1(C(=O)O)NC2=CC=CC=C2)CCC3=CC=CC=C3
InChI
InChI=1S/C21H26N2O2/c1-17-16-23(14-12-18-8-4-2-5-9-18)15-13-21(17,20(24)25)22-19-10-6-3-7-11-19/h2-11,17,22H,12-16H2,1H3,(H,24,25)/t17-,21+/m0/s1
InChIKey
NBELPOLJOOQHKE-LAUBAEHRSA-N
Compound name
(3S,4R)-4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.19943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.206706 183.1
[M+Na]+ 361.188648 186.2
[M-H]- 337.192154 188.8
[M+NH4]+ 356.233253 195.2
[M+K]+ 377.162588 181.0
[M+H-H2O]+ 321.196690 173.1
[M+HCOO]- 383.197631 199.8
[M+CH3COO]- 397.213281 211.0
[M+Na-2H]- 359.174096 185.4
[M]+ 338.19888142 178.1
[M]- 338.19997858 178.1
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.