Phenolphthalein-diglucuronide (C32H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O

InChI

InChI=1S/C32H30O16/c33-19-21(35)25(27(39)40)46-30(23(19)37)44-15-9-5-13(6-10-15)32(18-4-2-1-3-17(18)29(43)48-32)14-7-11-16(12-8-14)45-31-24(38)20(34)22(36)26(47-31)28(41)42/h1-12,19-26,30-31,33-38H,(H,39,40)(H,41,42)

InChIKey

KSSXNJXUWUGBFP-UHFFFAOYSA-N

Compound name

6-[4-[1-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenoxy]-3,4,5-trihydroxyoxane-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]+	671.160676	247.2
[M+Na]+	693.142618	251.0
[M-H]-	669.146124	246.5
[M+NH4]+	688.187223	249.5
[M+K]+	709.116558	249.0
[M+H-H2O]+	653.150660	236.9
[M+HCOO]-	715.151601	251.0
[M+CH3COO]-	729.167251	254.8
[M+Na-2H]-	691.128066	267.4
[M]+	670.15285142	260.8
[M]-	670.15394858	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.160676

247.2

[M+Na]+

693.142618

251.0

[M-H]-

669.146124

246.5

[M+NH4]+

688.187223

249.5

[M+K]+

709.116558

249.0

[M+H-H2O]+

653.150660

236.9

[M+HCOO]-

715.151601

251.0

[M+CH3COO]-

729.167251

254.8

[M+Na-2H]-

691.128066

267.4

[M]+

670.15285142

260.8

[M]-

670.15394858

260.8

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

Phenolphthalein-diglucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe