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
2
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 187.5
[M+Na]+ 344.16210 194.9
[M-H]- 320.16560 189.1
[M+NH4]+ 339.20670 200.5
[M+K]+ 360.13604 187.7
[M+H-H2O]+ 304.17014 174.4
[M+HCOO]- 366.17108 200.6
[M+CH3COO]- 380.18673 216.5
[M+Na-2H]- 342.14755 188.7
[M]+ 321.17233 182.9
[M]- 321.17343 182.9
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