PubChemLite - Saponin g (C42H68O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2(CC(OC34C2C5CCC6C7(CCC(C(C7CCC6(C5(C3)CO4)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C=C(C)C)C)O)O)O

InChI

InChI=1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3

InChIKey

AIQVSZGMSMEENK-UHFFFAOYSA-N

Compound name

2-methyl-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-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]+	781.47328	280.6
[M+Na]+	803.45522	281.2
[M-H]-	779.45872	277.2
[M+NH4]+	798.49982	281.0
[M+K]+	819.42916	281.8
[M+H-H2O]+	763.46326	275.9
[M+HCOO]-	825.46420	282.0
[M+CH3COO]-	839.47985	284.9
[M+Na-2H]-	801.44067	298.1
[M]+	780.46545	282.6
[M]-	780.46655	282.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.47328

280.6

[M+Na]+

803.45522

281.2

[M-H]-

779.45872

277.2

[M+NH4]+

798.49982

281.0

[M+K]+

819.42916

281.8

[M+H-H2O]+

763.46326

275.9

[M+HCOO]-

825.46420

282.0

[M+CH3COO]-

839.47985

284.9

[M+Na-2H]-

801.44067

298.1

[M]+

780.46545

282.6

[M]-

780.46655

282.6

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

Saponin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe