PubChemLite - Desacetyl bisacodyl beta-d-glucuronide (C24H23NO8)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)

InChIKey

RRVPDCNRRXUDQK-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenoxy]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]+	454.14964	204.3
[M+Na]+	476.13158	207.0
[M-H]-	452.13508	209.7
[M+NH4]+	471.17618	205.4
[M+K]+	492.10552	204.7
[M+H-H2O]+	436.13962	193.3
[M+HCOO]-	498.14056	212.9
[M+CH3COO]-	512.15621	224.0
[M+Na-2H]-	474.11703	201.8
[M]+	453.14181	201.3
[M]-	453.14291	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14964

204.3

[M+Na]+

476.13158

207.0

[M-H]-

452.13508

209.7

[M+NH4]+

471.17618

205.4

[M+K]+

492.10552

204.7

[M+H-H2O]+

436.13962

193.3

[M+HCOO]-

498.14056

212.9

[M+CH3COO]-

512.15621

224.0

[M+Na-2H]-

474.11703

201.8

[M]+

453.14181

201.3

[M]-

453.14291

201.3

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

Desacetyl bisacodyl beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe