Mucic acid lactone digallate (C20H16O15)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(=O)OC2C(C(=O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O

InChI

InChI=1S/C20H16O15/c21-7-1-5(2-8(22)11(7)25)18(30)33-14-13(27)20(32)34-15(14)16(17(28)29)35-19(31)6-3-9(23)12(26)10(24)4-6/h1-4,13-16,21-27H,(H,28,29)

InChIKey

DRESSPOLWVWPPB-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic 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]+	497.056196	209.1
[M+Na]+	519.038138	212.4
[M-H]-	495.041644	209.0
[M+NH4]+	514.082743	211.1
[M+K]+	535.012078	209.4
[M+H-H2O]+	479.046180	195.4
[M+HCOO]-	541.047121	213.4
[M+CH3COO]-	555.062771	229.9
[M+Na-2H]-	517.023586	227.6
[M]+	496.04837142	220.1
[M]-	496.04946858	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.056196

209.1

[M+Na]+

519.038138

212.4

[M-H]-

495.041644

209.0

[M+NH4]+

514.082743

211.1

[M+K]+

535.012078

209.4

[M+H-H2O]+

479.046180

195.4

[M+HCOO]-

541.047121

213.4

[M+CH3COO]-

555.062771

229.9

[M+Na-2H]-

517.023586

227.6

[M]+

496.04837142

220.1

[M]-

496.04946858

220.1

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

Mucic acid lactone digallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe