PubChemLite - 2''-o-p-coumaroylvitexin (C30H26O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O

InChI

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

InChIKey

FJGOEBQRHWKKJH-XCVCLJGOSA-N

Compound name

[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-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	235.4
[M+Na]+	601.13168	239.2
[M-H]-	577.13518	242.0
[M+NH4]+	596.17628	231.6
[M+K]+	617.10562	239.5
[M+H-H2O]+	561.13972	223.6
[M+HCOO]-	623.14066	240.1
[M+CH3COO]-	637.15631	249.7
[M+Na-2H]-	599.11713	254.4
[M]+	578.14191	237.0
[M]-	578.14301	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.14974

235.4

[M+Na]+

601.13168

239.2

[M-H]-

577.13518

242.0

[M+NH4]+

596.17628

231.6

[M+K]+

617.10562

239.5

[M+H-H2O]+

561.13972

223.6

[M+HCOO]-

623.14066

240.1

[M+CH3COO]-

637.15631

249.7

[M+Na-2H]-

599.11713

254.4

[M]+

578.14191

237.0

[M]-

578.14301

237.0

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

2''-o-p-coumaroylvitexin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe