Torvoside c (C39H64O13)

Structural Information

Molecular Formula

SMILES

CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1)O

InChI

InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3

InChIKey

DRLHUZGVDNWMNU-UHFFFAOYSA-N

Compound name

2-[2-(3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-3,5-dihydroxy-6-methyloxan-4-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]+	741.441976	275.2
[M+Na]+	763.423918	275.7
[M-H]-	739.427424	269.7
[M+NH4]+	758.468523	275.3
[M+K]+	779.397858	280.8
[M+H-H2O]+	723.431960	270.7
[M+HCOO]-	785.432901	276.4
[M+CH3COO]-	799.448551	279.5
[M+Na-2H]-	761.409366	292.9
[M]+	740.43415142	275.8
[M]-	740.43524858	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.441976

275.2

[M+Na]+

763.423918

275.7

[M-H]-

739.427424

269.7

[M+NH4]+

758.468523

275.3

[M+K]+

779.397858

280.8

[M+H-H2O]+

723.431960

270.7

[M+HCOO]-

785.432901

276.4

[M+CH3COO]-

799.448551

279.5

[M+Na-2H]-

761.409366

292.9

[M]+

740.43415142

275.8

[M]-

740.43524858

275.8

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

Torvoside c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe