PubChemLite - 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]+	495.12858	212.2
[M+Na]+	517.11052	223.3
[M+NH4]+	512.15512	216.8
[M+K]+	533.08446	220.8
[M-H]-	493.11402	218.2
[M+Na-2H]-	515.09597	215.8
[M]+	494.12075	215.3
[M]-	494.12185	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.12858

212.2

[M+Na]+

517.11052

223.3

[M+NH4]+

512.15512

216.8

[M+K]+

533.08446

220.8

[M-H]-

493.11402

218.2

[M+Na-2H]-

515.09597

215.8

[M]+

494.12075

215.3

[M]-

494.12185

215.3

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