PubChemLite - Quercetin 3-(2-galloylglucoside) (C28H24O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O

InChI

InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2

InChIKey

PXGWEUQZDRUMRE-UHFFFAOYSA-N

Compound name

[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	617.11373	232.7
[M+Na]+	639.09567	234.7
[M+NH4]+	634.14027	233.8
[M+K]+	655.06961	239.4
[M-H]-	615.09917	227.7
[M+Na-2H]-	637.08112	252.8
[M]+	616.10590	231.8
[M]-	616.10700	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.11373

232.7

[M+Na]+

639.09567

234.7

[M+NH4]+

634.14027

233.8

[M+K]+

655.06961

239.4

[M-H]-

615.09917

227.7

[M+Na-2H]-

637.08112

252.8

[M]+

616.10590

231.8

[M]-

616.10700

231.8

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

Quercetin 3-(2-galloylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe