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	266.7
[M+Na]+	803.45522	262.9
[M+NH4]+	798.49982	264.2
[M+K]+	819.42916	271.5
[M-H]-	779.45872	258.3
[M+Na-2H]-	801.44067	275.6
[M]+	780.46545	262.8
[M]-	780.46655	262.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.47328

266.7

[M+Na]+

803.45522

262.9

[M+NH4]+

798.49982

264.2

[M+K]+

819.42916

271.5

[M-H]-

779.45872

258.3

[M+Na-2H]-

801.44067

275.6

[M]+

780.46545

262.8

[M]-

780.46655

262.8

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