PubChemLite - Akos037514879 (C32H38O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O

InChI

InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3

InChIKey

LLPRITPJQPQXIR-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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]+	727.20802	256.0
[M+Na]+	749.18996	258.9
[M-H]-	725.19346	251.8
[M+NH4]+	744.23456	257.3
[M+K]+	765.16390	256.5
[M+H-H2O]+	709.19800	252.0
[M+HCOO]-	771.19894	258.8
[M+CH3COO]-	785.21459	262.4
[M+Na-2H]-	747.17541	281.1
[M]+	726.20019	265.1
[M]-	726.20129	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.20802

256.0

[M+Na]+

749.18996

258.9

[M-H]-

725.19346

251.8

[M+NH4]+

744.23456

257.3

[M+K]+

765.16390

256.5

[M+H-H2O]+

709.19800

252.0

[M+HCOO]-

771.19894

258.8

[M+CH3COO]-

785.21459

262.4

[M+Na-2H]-

747.17541

281.1

[M]+

726.20019

265.1

[M]-

726.20129

265.1

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

Akos037514879

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe