Desacetyl bisacodyl ?-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]+	454.149636	204.3
[M+Na]+	476.131578	207.0
[M-H]-	452.135084	209.7
[M+NH4]+	471.176183	205.4
[M+K]+	492.105518	204.7
[M+H-H2O]+	436.139620	193.3
[M+HCOO]-	498.140561	212.9
[M+CH3COO]-	512.156211	224.0
[M+Na-2H]-	474.117026	201.8
[M]+	453.14181142	201.3
[M]-	453.14290858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.149636

204.3

[M+Na]+

476.131578

207.0

[M-H]-

452.135084

209.7

[M+NH4]+

471.176183

205.4

[M+K]+

492.105518

204.7

[M+H-H2O]+

436.139620

193.3

[M+HCOO]-

498.140561

212.9

[M+CH3COO]-

512.156211

224.0

[M+Na-2H]-

474.117026

201.8

[M]+

453.14181142

201.3

[M]-

453.14290858

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 ?-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe