4???-o-??-(6???-trans-p-coumaroyl)-glucopyranosyl okanin (C30H28O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C(C=C3)C(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O)O

InChI

InChI=1S/C30H28O13/c31-17-6-1-15(2-7-17)5-12-24(35)41-14-23-27(38)28(39)29(40)30(43-23)42-22-11-8-18(25(36)26(22)37)19(32)9-3-16-4-10-20(33)21(34)13-16/h1-13,23,27-31,33-34,36-40H,14H2/b9-3+,12-5+/t23-,27-,28+,29-,30-/m1/s1

InChIKey

SJGXLSYEYLGFRT-SIAGYLGLSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (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]+	597.160276	235.1
[M+Na]+	619.142218	235.8
[M-H]-	595.145724	238.1
[M+NH4]+	614.186823	229.9
[M+K]+	635.116158	235.7
[M+H-H2O]+	579.150260	223.8
[M+HCOO]-	641.151201	239.3
[M+CH3COO]-	655.166851	249.7
[M+Na-2H]-	617.127666	253.1
[M]+	596.15245142	245.5
[M]-	596.15354858	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.160276

235.1

[M+Na]+

619.142218

235.8

[M-H]-

595.145724

238.1

[M+NH4]+

614.186823

229.9

[M+K]+

635.116158

235.7

[M+H-H2O]+

579.150260

223.8

[M+HCOO]-

641.151201

239.3

[M+CH3COO]-

655.166851

249.7

[M+Na-2H]-

617.127666

253.1

[M]+

596.15245142

245.5

[M]-

596.15354858

245.5

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

4???-o-??-(6???-trans-p-coumaroyl)-glucopyranosyl okanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe