PubChemLite - Cynarotrioside (C33H40O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O

InChI

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

InChIKey

GTKBXDKMEHYUSU-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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	258.6
[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.

Cynarotrioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe