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

No literature data available for this compound.

Patent stripe

patents stripe