PubChemLite - Lmpk12140254 (C33H42O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3

InChIKey

FHXACOPOJBXRQQ-UHFFFAOYSA-N

Compound name

7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

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]+	743.23934	258.5
[M+Na]+	765.22128	260.3
[M-H]-	741.22478	253.2
[M+NH4]+	760.26588	259.1
[M+K]+	781.19522	258.7
[M+H-H2O]+	725.22932	254.5
[M+HCOO]-	787.23026	260.6
[M+CH3COO]-	801.24591	264.1
[M+Na-2H]-	763.20673	284.1
[M]+	742.23151	264.8
[M]-	742.23261	264.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.23934

258.5

[M+Na]+

765.22128

260.3

[M-H]-

741.22478

253.2

[M+NH4]+

760.26588

259.1

[M+K]+

781.19522

258.7

[M+H-H2O]+

725.22932

254.5

[M+HCOO]-

787.23026

260.6

[M+CH3COO]-

801.24591

264.1

[M+Na-2H]-

763.20673

284.1

[M]+

742.23151

264.8

[M]-

742.23261

264.8

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

Lmpk12140254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe