PubChemLite - Torvonin a (C39H64O12)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)C)OC1

InChI

InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3

InChIKey

DRHJMJVSLJEJHE-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-methyloxan-3-yl]oxy-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]+	725.44704	274.8
[M+Na]+	747.42898	275.2
[M-H]-	723.43248	269.2
[M+NH4]+	742.47358	274.8
[M+K]+	763.40292	280.1
[M+H-H2O]+	707.43702	269.5
[M+HCOO]-	769.43796	275.9
[M+CH3COO]-	783.45361	279.0
[M+Na-2H]-	745.41443	292.0
[M]+	724.43921	275.5
[M]-	724.44031	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.44704

274.8

[M+Na]+

747.42898

275.2

[M-H]-

723.43248

269.2

[M+NH4]+

742.47358

274.8

[M+K]+

763.40292

280.1

[M+H-H2O]+

707.43702

269.5

[M+HCOO]-

769.43796

275.9

[M+CH3COO]-

783.45361

279.0

[M+Na-2H]-

745.41443

292.0

[M]+

724.43921

275.5

[M]-

724.44031

275.5

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

Torvonin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe