PubChemLite - Lyciumoside vi (C44H74O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC/C(=C/CC/C(=C\CC/C(=C/CCC(C)(C=C)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C)O)O)O)O)O)/C)/C)/C)O)O)O)O)O)O

InChI

InChI=1S/C44H74O20/c1-8-44(7,64-43-38(56)34(52)39(26(18-45)61-43)63-42-37(55)32(50)29(47)25(6)60-42)17-11-16-22(3)13-9-12-21(2)14-10-15-23(4)19-57-41-36(54)33(51)30(48)27(62-41)20-58-40-35(53)31(49)28(46)24(5)59-40/h8,12,15-16,24-43,45-56H,1,9-11,13-14,17-20H2,2-7H3/b21-12-,22-16+,23-15+

InChIKey

VWZHZYXUGKPPIX-PRMGPUFCSA-N

Compound name

2-[[6-[(2E,6Z,10E)-14-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-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]+	923.48464	287.1
[M+Na]+	945.46658	285.7
[M-H]-	921.47008	284.0
[M+NH4]+	940.51118	286.8
[M+K]+	961.44052	282.6
[M+H-H2O]+	905.47462	281.9
[M+HCOO]-	967.47556	287.7
[M+CH3COO]-	981.49121	290.6
[M+Na-2H]-	943.45203	317.0
[M]+	922.47681	289.1
[M]-	922.47791	289.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.48464

287.1

[M+Na]+

945.46658

285.7

[M-H]-

921.47008

284.0

[M+NH4]+

940.51118

286.8

[M+K]+

961.44052

282.6

[M+H-H2O]+

905.47462

281.9

[M+HCOO]-

967.47556

287.7

[M+CH3COO]-

981.49121

290.6

[M+Na-2H]-

943.45203

317.0

[M]+

922.47681

289.1

[M]-

922.47791

289.1

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

Lyciumoside vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe