[5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate (C29H36O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+

InChIKey

PRTREKIVGSNQRM-IZZDOVSWSA-N

Compound name

[5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)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]+	593.222876	237.2
[M+Na]+	615.204818	236.4
[M-H]-	591.208324	241.1
[M+NH4]+	610.249423	231.8
[M+K]+	631.178758	238.0
[M+H-H2O]+	575.212860	226.0
[M+HCOO]-	637.213801	238.9
[M+CH3COO]-	651.229451	250.7
[M+Na-2H]-	613.190266	259.5
[M]+	592.21505142	237.5
[M]-	592.21614858	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.222876

237.2

[M+Na]+

615.204818

236.4

[M-H]-

591.208324

241.1

[M+NH4]+

610.249423

231.8

[M+K]+

631.178758

238.0

[M+H-H2O]+

575.212860

226.0

[M+HCOO]-

637.213801

238.9

[M+CH3COO]-

651.229451

250.7

[M+Na-2H]-

613.190266

259.5

[M]+

592.21505142

237.5

[M]-

592.21614858

237.5

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

[5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe