PubChemLite - Genistein 7-o-(2-p-coumaroylglucoside) (C30H26O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)CO)O)O)O

InChI

InChI=1S/C30H26O12/c31-13-23-27(37)28(38)29(42-24(35)10-3-15-1-6-17(32)7-2-15)30(41-23)40-19-11-21(34)25-22(12-19)39-14-20(26(25)36)16-4-8-18(33)9-5-16/h1-12,14,23,27-34,37-38H,13H2/b10-3+

InChIKey

NRJJZSQAAJJXTJ-XCVCLJGOSA-N

Compound name

[4,5-dihydroxy-2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-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]+	579.14974	233.8
[M+Na]+	601.13168	237.2
[M-H]-	577.13518	241.3
[M+NH4]+	596.17628	230.4
[M+K]+	617.10562	237.9
[M+H-H2O]+	561.13972	221.6
[M+HCOO]-	623.14066	240.0
[M+CH3COO]-	637.15631	249.4
[M+Na-2H]-	599.11713	230.8
[M]+	578.14191	236.4
[M]-	578.14301	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.14974

233.8

[M+Na]+

601.13168

237.2

[M-H]-

577.13518

241.3

[M+NH4]+

596.17628

230.4

[M+K]+

617.10562

237.9

[M+H-H2O]+

561.13972

221.6

[M+HCOO]-

623.14066

240.0

[M+CH3COO]-

637.15631

249.4

[M+Na-2H]-

599.11713

230.8

[M]+

578.14191

236.4

[M]-

578.14301

236.4

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

Genistein 7-o-(2-p-coumaroylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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