CID 172931280

Fluvoxamine metabolite a1

Structural Information

Molecular Formula
C14H20F3NO5
SMILES
C1CC(CCC1/C(=N/OCC(=O)O)/CCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C14H20F3NO5/c15-14(16,17)10-6-4-9(5-7-10)11(2-1-3-12(19)20)18-23-8-13(21)22/h9-10H,1-8H2,(H,19,20)(H,21,22)/b18-11+
InChIKey
OEJXYQZBNKBSJY-WOJGMQOQSA-N
Compound name
(5E)-5-(carboxymethoxyimino)-5-[4-(trifluoromethyl)cyclohexyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.12936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13664 173.8
[M+Na]+ 362.11858 176.1
[M-H]- 338.12208 170.3
[M+NH4]+ 357.16318 185.5
[M+K]+ 378.09252 174.4
[M+H-H2O]+ 322.12662 164.9
[M+HCOO]- 384.12756 185.8
[M+CH3COO]- 398.14321 208.8
[M+Na-2H]- 360.10403 171.6
[M]+ 339.12881 168.0
[M]- 339.12991 168.0
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.