PubChemLite - Naproxen o-glucuronide (C20H22O9)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20?/m0/s1

InChIKey

XRHIELLXTVJOKM-WDZACEAPSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-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]+	407.13365	189.3
[M+Na]+	429.11559	193.3
[M-H]-	405.11909	192.0
[M+NH4]+	424.16019	196.5
[M+K]+	445.08953	193.5
[M+H-H2O]+	389.12363	181.7
[M+HCOO]-	451.12457	198.8
[M+CH3COO]-	465.14022	218.7
[M+Na-2H]-	427.10104	187.0
[M]+	406.12582	190.6
[M]-	406.12692	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.13365

189.3

[M+Na]+

429.11559

193.3

[M-H]-

405.11909

192.0

[M+NH4]+

424.16019

196.5

[M+K]+

445.08953

193.5

[M+H-H2O]+

389.12363

181.7

[M+HCOO]-

451.12457

198.8

[M+CH3COO]-

465.14022

218.7

[M+Na-2H]-

427.10104

187.0

[M]+

406.12582

190.6

[M]-

406.12692

190.6

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