PubChemLite - Torvoside e (C40H66O14)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(=O)C5)C)OC6C(C(C(C(O6)C)O)O)O)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)OC

InChI

InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3

InChIKey

SPXXSSPWDGTYTM-UHFFFAOYSA-N

Compound name

6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one

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]+	771.45253	275.5
[M+Na]+	793.43447	276.5
[M-H]-	769.43797	271.3
[M+NH4]+	788.47907	275.7
[M+K]+	809.40841	279.0
[M+H-H2O]+	753.44251	268.6
[M+HCOO]-	815.44345	276.8
[M+CH3COO]-	829.45910	279.9
[M+Na-2H]-	791.41992	293.0
[M]+	770.44470	276.4
[M]-	770.44580	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.45253

275.5

[M+Na]+

793.43447

276.5

[M-H]-

769.43797

271.3

[M+NH4]+

788.47907

275.7

[M+K]+

809.40841

279.0

[M+H-H2O]+

753.44251

268.6

[M+HCOO]-

815.44345

276.8

[M+CH3COO]-

829.45910

279.9

[M+Na-2H]-

791.41992

293.0

[M]+

770.44470

276.4

[M]-

770.44580

276.4

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

Torvoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe