CID 6443234

Carboxyterbinafine

Structural Information

Molecular Formula
C21H23NO2
SMILES
CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+
InChIKey
DSPCPJFHUUUMEV-XBXARRHUSA-N
Compound name
(E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

321.17288 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18016 181.2
[M+Na]+ 344.16210 191.9
[M+NH4]+ 339.20670 184.5
[M+K]+ 360.13604 181.7
[M-H]- 320.16560 174.8
[M+Na-2H]- 342.14755 182.7
[M]+ 321.17233 180.1
[M]- 321.17343 180.1
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.