PubChemLite - Raphanusol a (C34H42O19)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C\C(=O)OC2C(OC(C(C2O)O)OC(=O)/C=C\C3=CC(=C(C(=C3)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-22(14-49-33-30(43)28(41)27(40)21(13-35)50-33)51-34(31(44)29(32)42)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5-,8-6-

InChIKey

BNNDGKUSPRXSPJ-SFECMWDFSA-N

Compound name

[4,5-dihydroxy-6-[(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

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]+	755.23934	259.8
[M+Na]+	777.22128	262.2
[M-H]-	753.22478	257.7
[M+NH4]+	772.26588	260.7
[M+K]+	793.19522	254.4
[M+H-H2O]+	737.22932	249.5
[M+HCOO]-	799.23026	262.1
[M+CH3COO]-	813.24591	265.7
[M+Na-2H]-	775.20673	283.7
[M]+	754.23151	266.9
[M]-	754.23261	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.23934

259.8

[M+Na]+

777.22128

262.2

[M-H]-

753.22478

257.7

[M+NH4]+

772.26588

260.7

[M+K]+

793.19522

254.4

[M+H-H2O]+

737.22932

249.5

[M+HCOO]-

799.23026

262.1

[M+CH3COO]-

813.24591

265.7

[M+Na-2H]-

775.20673

283.7

[M]+

754.23151

266.9

[M]-

754.23261

266.9

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

Raphanusol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe