PubChemLite - Isoorientin 7-rutinoside (C33H40O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3

InChIKey

LHMSJZLSCNPWNJ-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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]+	757.21858	258.2
[M+Na]+	779.20052	261.7
[M-H]-	755.20402	254.5
[M+NH4]+	774.24512	259.9
[M+K]+	795.17446	259.2
[M+H-H2O]+	739.20856	255.4
[M+HCOO]-	801.20950	261.3
[M+CH3COO]-	815.22515	264.7
[M+Na-2H]-	777.18597	284.6
[M]+	756.21075	267.4
[M]-	756.21185	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.21858

258.2

[M+Na]+

779.20052

261.7

[M-H]-

755.20402

254.5

[M+NH4]+

774.24512

259.9

[M+K]+

795.17446

259.2

[M+H-H2O]+

739.20856

255.4

[M+HCOO]-

801.20950

261.3

[M+CH3COO]-

815.22515

264.7

[M+Na-2H]-

777.18597

284.6

[M]+

756.21075

267.4

[M]-

756.21185

267.4

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

Isoorientin 7-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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