Lyciumoside viii (C32H54O13)

Structural Information

Molecular Formula

SMILES

C/C(=C\CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)/CC/C=C(\C)/C(C/C=C(/C)\COC2C(C(C(C(O2)CO)O)O)O)O

InChI

InChI=1S/C32H54O13/c1-6-32(5,45-31-29(41)27(39)25(37)23(16-34)44-31)14-8-10-18(2)9-7-11-20(4)21(35)13-12-19(3)17-42-30-28(40)26(38)24(36)22(15-33)43-30/h6,10-12,21-31,33-41H,1,7-9,13-17H2,2-5H3/b18-10+,19-12-,20-11+

InChIKey

ISGIJSAAZOHCAE-DBWZVHPFSA-N

Compound name

2-(hydroxymethyl)-6-[(2Z,6E,10E)-5-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxane-3,4,5-triol

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]+	647.363726	238.7
[M+Na]+	669.345668	238.9
[M-H]-	645.349174	235.0
[M+NH4]+	664.390273	238.6
[M+K]+	685.319608	233.7
[M+H-H2O]+	629.353710	226.6
[M+HCOO]-	691.354651	240.5
[M+CH3COO]-	705.370301	261.1
[M+Na-2H]-	667.331116	264.0
[M]+	646.35590142	243.9
[M]-	646.35699858	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.363726

238.7

[M+Na]+

669.345668

238.9

[M-H]-

645.349174

235.0

[M+NH4]+

664.390273

238.6

[M+K]+

685.319608

233.7

[M+H-H2O]+

629.353710

226.6

[M+HCOO]-

691.354651

240.5

[M+CH3COO]-

705.370301

261.1

[M+Na-2H]-

667.331116

264.0

[M]+

646.35590142

243.9

[M]-

646.35699858

243.9

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

Lyciumoside viii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe