PubChemLite - Kaempferol 3-sophoroside-7-rhamnoside (C33H40O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O

InChI

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

InChIKey

VRYWDBDPXMHHGE-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-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 3-sophoroside-7-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe