PubChemLite - Isovitexin 4',7-diglucoside (C33H40O20)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2

InChIKey

LJHWZNFWSHGYJS-UHFFFAOYSA-N

Compound name

5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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]+	757.21858	258.0
[M+Na]+	779.20052	261.1
[M-H]-	755.20402	254.0
[M+NH4]+	774.24512	259.5
[M+K]+	795.17446	259.2
[M+H-H2O]+	739.20856	254.8
[M+HCOO]-	801.20950	260.9
[M+CH3COO]-	815.22515	264.4
[M+Na-2H]-	777.18597	283.9
[M]+	756.21075	266.7
[M]-	756.21185	266.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.21858

258.0

[M+Na]+

779.20052

261.1

[M-H]-

755.20402

254.0

[M+NH4]+

774.24512

259.5

[M+K]+

795.17446

259.2

[M+H-H2O]+

739.20856

254.8

[M+HCOO]-

801.20950

260.9

[M+CH3COO]-

815.22515

264.4

[M+Na-2H]-

777.18597

283.9

[M]+

756.21075

266.7

[M]-

756.21185

266.7

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

Isovitexin 4',7-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe