PubChemLite - Lyciumoside iii (C32H56O13)

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)/CCC(C(C)(C)O)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3/b18-12+,19-11+

InChIKey

OZHKUJVWCFTHRG-IDXRHMDNSA-N

Compound name

2-(hydroxymethyl)-6-[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-6,10,15-trien-3-yl]oxyoxane-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]+	649.37938	237.3
[M+Na]+	671.36132	238.5
[M-H]-	647.36482	233.5
[M+NH4]+	666.40592	237.4
[M+K]+	687.33526	232.5
[M+H-H2O]+	631.36936	225.5
[M+HCOO]-	693.37030	239.3
[M+CH3COO]-	707.38595	261.6
[M+Na-2H]-	669.34677	262.2
[M]+	648.37155	240.9
[M]-	648.37265	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.37938

237.3

[M+Na]+

671.36132

238.5

[M-H]-

647.36482

233.5

[M+NH4]+

666.40592

237.4

[M+K]+

687.33526

232.5

[M+H-H2O]+

631.36936

225.5

[M+HCOO]-

693.37030

239.3

[M+CH3COO]-

707.38595

261.6

[M+Na-2H]-

669.34677

262.2

[M]+

648.37155

240.9

[M]-

648.37265

240.9

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

Lyciumoside iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe