PubChemLite - Lucenin 2,7-o-rhamnoside (C33H40O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(C(=C3C(=O)C=C(OC3=C2C4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O)O

InChI

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

InChIKey

JGKAYWDKUOHFBC-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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	256.9
[M+Na]+	779.20052	260.7
[M-H]-	755.20402	253.4
[M+NH4]+	774.24512	258.8
[M+K]+	795.17446	258.4
[M+H-H2O]+	739.20856	254.7
[M+HCOO]-	801.20950	260.2
[M+CH3COO]-	815.22515	263.7
[M+Na-2H]-	777.18597	283.9
[M]+	756.21075	266.5
[M]-	756.21185	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.21858

256.9

[M+Na]+

779.20052

260.7

[M-H]-

755.20402

253.4

[M+NH4]+

774.24512

258.8

[M+K]+

795.17446

258.4

[M+H-H2O]+

739.20856

254.7

[M+HCOO]-

801.20950

260.2

[M+CH3COO]-

815.22515

263.7

[M+Na-2H]-

777.18597

283.9

[M]+

756.21075

266.5

[M]-

756.21185

266.5

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

Lucenin 2,7-o-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe