PubChemLite - Kaempferol 7-galactoside 3-rutinoside (C33H40O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O

InChI

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

InChIKey

SCEPATPTKMFDSR-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[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	258.6
[M+Na]+	779.20052	259.0
[M+NH4]+	774.24512	258.9
[M+K]+	795.17446	266.1
[M-H]-	755.20402	252.9
[M+Na-2H]-	777.18597	280.5
[M]+	756.21075	257.2
[M]-	756.21185	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.21858

258.6

[M+Na]+

779.20052

259.0

[M+NH4]+

774.24512

258.9

[M+K]+

795.17446

266.1

[M-H]-

755.20402

252.9

[M+Na-2H]-

777.18597

280.5

[M]+

756.21075

257.2

[M]-

756.21185

257.2

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

Kaempferol 7-galactoside 3-rutinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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