PubChemLite - 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (C27H30O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3

InChIKey

IVTMALDHFAHOGL-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

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]+	611.16068	233.4
[M+Na]+	633.14262	234.0
[M+NH4]+	628.18722	233.4
[M+K]+	649.11656	240.1
[M-H]-	609.14612	227.0
[M+Na-2H]-	631.12807	252.8
[M]+	610.15285	231.4
[M]-	610.15395	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

233.4

[M+Na]+

633.14262

234.0

[M+NH4]+

628.18722

233.4

[M+K]+

649.11656

240.1

[M-H]-

609.14612

227.0

[M+Na-2H]-

631.12807

252.8

[M]+

610.15285

231.4

[M]-

610.15395

231.4

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

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe