PubChemLite - Tolmetin glucuronide (C21H23NO9)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

InChIKey

MEFIGCPEYJZFFC-ZFORQUDYSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]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]+	434.14455	196.5
[M+Na]+	456.12649	200.8
[M-H]-	432.12999	201.0
[M+NH4]+	451.17109	202.0
[M+K]+	472.10043	200.0
[M+H-H2O]+	416.13453	188.9
[M+HCOO]-	478.13547	207.0
[M+CH3COO]-	492.15112	223.0
[M+Na-2H]-	454.11194	190.1
[M]+	433.13672	197.7
[M]-	433.13782	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.14455

196.5

[M+Na]+

456.12649

200.8

[M-H]-

432.12999

201.0

[M+NH4]+

451.17109

202.0

[M+K]+

472.10043

200.0

[M+H-H2O]+

416.13453

188.9

[M+HCOO]-

478.13547

207.0

[M+CH3COO]-

492.15112

223.0

[M+Na-2H]-

454.11194

190.1

[M]+

433.13672

197.7

[M]-

433.13782

197.7

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

Tolmetin glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe