PubChemLite - 3,6'-disinapoyl sucrose (C34H42O19)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O

InChI

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

InChIKey

FHIJMQWMMZEFBL-KQQUZDAGSA-N

Compound name

[3,4,5-trihydroxy-6-[4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-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	257.0
[M+Na]+	777.22128	258.2
[M+NH4]+	772.26588	257.6
[M+K]+	793.19522	261.1
[M-H]-	753.22478	251.3
[M+Na-2H]-	775.20673	274.4
[M]+	754.23151	255.9
[M]-	754.23261	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.23934

257.0

[M+Na]+

777.22128

258.2

[M+NH4]+

772.26588

257.6

[M+K]+

793.19522

261.1

[M-H]-

753.22478

251.3

[M+Na-2H]-

775.20673

274.4

[M]+

754.23151

255.9

[M]-

754.23261

255.9

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

3,6'-disinapoyl sucrose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe