PubChemLite - Mls002667331 (C23H28O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC(=C(C=C23)OC)OC)O)(CO)O)C(=O)O

InChI

InChI=1S/C23H28O10/c1-29-14-8-12-13(9-15(14)30-2)21(25)23(28,10-24)19(22(26)27)18(12)11-6-16(31-3)20(33-5)17(7-11)32-4/h6-9,18-19,21,24-25,28H,10H2,1-5H3,(H,26,27)

InChIKey

XUCBEPRXAGBDCB-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-3-(hydroxymethyl)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-naphthalene-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]+	465.17552	203.5
[M+Na]+	487.15746	210.2
[M-H]-	463.16096	206.3
[M+NH4]+	482.20206	212.5
[M+K]+	503.13140	210.1
[M+H-H2O]+	447.16550	195.9
[M+HCOO]-	509.16644	215.8
[M+CH3COO]-	523.18209	231.9
[M+Na-2H]-	485.14291	202.1
[M]+	464.16769	211.6
[M]-	464.16879	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.17552

203.5

[M+Na]+

487.15746

210.2

[M-H]-

463.16096

206.3

[M+NH4]+

482.20206

212.5

[M+K]+

503.13140

210.1

[M+H-H2O]+

447.16550

195.9

[M+HCOO]-

509.16644

215.8

[M+CH3COO]-

523.18209

231.9

[M+Na-2H]-

485.14291

202.1

[M]+

464.16769

211.6

[M]-

464.16879

211.6

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

Mls002667331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe