CID 78122568

Phenolphthalein-diglucuronide

Structural Information

Molecular Formula
C32H30O16
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

670.1534 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.16068 247.2
[M+Na]+ 693.14262 251.0
[M-H]- 669.14612 246.5
[M+NH4]+ 688.18722 249.5
[M+K]+ 709.11656 249.0
[M+H-H2O]+ 653.15066 236.9
[M+HCOO]- 715.15160 251.0
[M+CH3COO]- 729.16725 254.8
[M+Na-2H]- 691.12807 267.4
[M]+ 670.15285 260.8
[M]- 670.15395 260.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.