PubChemLite - Fluoxetine-glucuronide (C23H26F3NO7)

Structural Information

Molecular Formula

SMILES

CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)C3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21?/m0/s1

InChIKey

ROQAUFRWFXOLOE-GDBUUVARSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]oxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	486.17342	210.6
[M+Na]+	508.15536	212.7
[M-H]-	484.15886	212.2
[M+NH4]+	503.19996	213.4
[M+K]+	524.12930	211.4
[M+H-H2O]+	468.16340	199.0
[M+HCOO]-	530.16434	218.0
[M+CH3COO]-	544.17999	235.8
[M+Na-2H]-	506.14081	206.6
[M]+	485.16559	206.1
[M]-	485.16669	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.17342

210.6

[M+Na]+

508.15536

212.7

[M-H]-

484.15886

212.2

[M+NH4]+

503.19996

213.4

[M+K]+

524.12930

211.4

[M+H-H2O]+

468.16340

199.0

[M+HCOO]-

530.16434

218.0

[M+CH3COO]-

544.17999

235.8

[M+Na-2H]-

506.14081

206.6

[M]+

485.16559

206.1

[M]-

485.16669

206.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fluoxetine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe