Phenolphthalein-beta-d-glucuronide (C26H22O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)

InChIKey

FXJYOZKDDSONLX-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]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]+	495.128576	211.0
[M+Na]+	517.110518	216.1
[M-H]-	493.114024	220.3
[M+NH4]+	512.155123	215.8
[M+K]+	533.084458	215.8
[M+H-H2O]+	477.118560	202.8
[M+HCOO]-	539.119501	219.7
[M+CH3COO]-	553.135151	232.0
[M+Na-2H]-	515.095966	209.5
[M]+	494.12075142	211.7
[M]-	494.12184858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.128576

211.0

[M+Na]+

517.110518

216.1

[M-H]-

493.114024

220.3

[M+NH4]+

512.155123

215.8

[M+K]+

533.084458

215.8

[M+H-H2O]+

477.118560

202.8

[M+HCOO]-

539.119501

219.7

[M+CH3COO]-

553.135151

232.0

[M+Na-2H]-

515.095966

209.5

[M]+

494.12075142

211.7

[M]-

494.12184858

211.7

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

Phenolphthalein-beta-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe