CID 54385

Levocabastine

Structural Information

Molecular Formula
C26H29FN2O2
SMILES
C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F
InChI
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1
InChIKey
ZCGOMHNNNFPNMX-YHYDXASRSA-N
Compound name
(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

269
References

16944
Patents

420.2213 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22858 203.9
[M+Na]+ 443.21052 215.5
[M+NH4]+ 438.25512 209.5
[M+K]+ 459.18446 200.7
[M-H]- 419.21402 201.4
[M+Na-2H]- 441.19597 210.2
[M]+ 420.22075 204.3
[M]- 420.22185 204.3
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