PubChemLite - 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]+	647.36373	239.2
[M+Na]+	669.34567	239.9
[M+NH4]+	664.39027	240.2
[M+K]+	685.31961	240.8
[M-H]-	645.34917	243.3
[M+Na-2H]-	667.33112	256.5
[M]+	646.35590	242.9
[M]-	646.35700	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.36373

239.2

[M+Na]+

669.34567

239.9

[M+NH4]+

664.39027

240.2

[M+K]+

685.31961

240.8

[M-H]-

645.34917

243.3

[M+Na-2H]-

667.33112

256.5

[M]+

646.35590

242.9

[M]-

646.35700

242.9

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