PubChemLite - Lyciumoside i (C32H54O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H54O12/c1-6-32(5,44-31-29(40)27(38)25(36)23(17-34)43-31)15-9-14-20(3)11-7-10-19(2)12-8-13-21(4)18-41-30-28(39)26(37)24(35)22(16-33)42-30/h6,10,13-14,22-31,33-40H,1,7-9,11-12,15-18H2,2-5H3/b19-10-,20-14+,21-13+

InChIKey

HQUVEBJUUSKUCJ-YLCPDNOISA-N

Compound name

2-(hydroxymethyl)-6-[(2E,6Z,10E)-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]+	631.36878	232.6
[M+Na]+	653.35072	233.4
[M-H]-	629.35422	233.9
[M+NH4]+	648.39532	229.6
[M+K]+	669.32466	231.7
[M+H-H2O]+	613.35876	244.5
[M+HCOO]-	675.35970	247.2
[M+CH3COO]-	689.37535	258.9
[M+Na-2H]-	651.33617	262.8
[M]+	630.36095	227.7
[M]-	630.36205	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.36878

232.6

[M+Na]+

653.35072

233.4

[M-H]-

629.35422

233.9

[M+NH4]+

648.39532

229.6

[M+K]+

669.32466

231.7

[M+H-H2O]+

613.35876

244.5

[M+HCOO]-

675.35970

247.2

[M+CH3COO]-

689.37535

258.9

[M+Na-2H]-

651.33617

262.8

[M]+

630.36095

227.7

[M]-

630.36205

227.7

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

Lyciumoside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe