PubChemLite - Sitoindoside ii (C53H92O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O

InChI

InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16+

InChIKey

MEEONOMPSMYAQO-WUKNDPDISA-N

Compound name

[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-octadec-9-enoate

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]+	841.69158	313.9
[M+Na]+	863.67352	312.5
[M+NH4]+	858.71812	316.9
[M+K]+	879.64746	303.9
[M-H]-	839.67702	313.8
[M+Na-2H]-	861.65897	304.6
[M]+	840.68375	313.2
[M]-	840.68485	313.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.69158

313.9

[M+Na]+

863.67352

312.5

[M+NH4]+

858.71812

316.9

[M+K]+

879.64746

303.9

[M-H]-

839.67702

313.8

[M+Na-2H]-

861.65897

304.6

[M]+

840.68375

313.2

[M]-

840.68485

313.2

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

Sitoindoside ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe