Naproxen-o-glucuronide (C23H28O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H](OC([C@@H]1C)OC(=O)[C@@H](C)C2=CC3=C(C=C2)C=C(C=C3)OC)C(=O)O)C

InChI

InChI=1S/C23H28O6/c1-12-13(2)20(21(24)25)28-23(14(12)3)29-22(26)15(4)16-6-7-18-11-19(27-5)9-8-17(18)10-16/h6-15,20,23H,1-5H3,(H,24,25)/t12-,13-,14+,15-,20-,23?/m0/s1

InChIKey

JPEWXHCASWOSRA-LQLJUYLHSA-N

Compound name

(2S,3S,4S,5R)-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxy-3,4,5-trimethyloxane-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]+	401.195876	194.9
[M+Na]+	423.177818	199.9
[M-H]-	399.181324	201.3
[M+NH4]+	418.222423	204.9
[M+K]+	439.151758	199.0
[M+H-H2O]+	383.185860	186.8
[M+HCOO]-	445.186801	207.5
[M+CH3COO]-	459.202451	226.3
[M+Na-2H]-	421.163266	191.6
[M]+	400.18805142	198.1
[M]-	400.18914858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.195876

194.9

[M+Na]+

423.177818

199.9

[M-H]-

399.181324

201.3

[M+NH4]+

418.222423

204.9

[M+K]+

439.151758

199.0

[M+H-H2O]+

383.185860

186.8

[M+HCOO]-

445.186801

207.5

[M+CH3COO]-

459.202451

226.3

[M+Na-2H]-

421.163266

191.6

[M]+

400.18805142

198.1

[M]-

400.18914858

198.1

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

Naproxen-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe