CID 172931276

Fluvoxamine metabolite c2

Structural Information

Molecular Formula
C14H22F3NO4
SMILES
C1CC(CCC1/C(=N/OCCO)/CCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C14H22F3NO4/c15-14(16,17)11-6-4-10(5-7-11)12(18-22-9-8-19)2-1-3-13(20)21/h10-11,19H,1-9H2,(H,20,21)/b18-12+
InChIKey
WAYKQFFZCCIYRX-LDADJPATSA-N
Compound name
(5E)-5-(2-hydroxyethoxyimino)-5-[4-(trifluoromethyl)cyclohexyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1501 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15738 173.3
[M+Na]+ 348.13932 175.6
[M-H]- 324.14282 169.7
[M+NH4]+ 343.18392 185.8
[M+K]+ 364.11326 173.3
[M+H-H2O]+ 308.14736 164.2
[M+HCOO]- 370.14830 185.8
[M+CH3COO]- 384.16395 206.5
[M+Na-2H]- 346.12477 171.9
[M]+ 325.14955 167.3
[M]- 325.15065 167.3
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.