PubChemLite - Schidigerasaponin f2 (C39H64O14)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3

InChIKey

ZGVRGXGXZKITGK-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)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]+	757.43688	276.4
[M+Na]+	779.41882	276.4
[M-H]-	755.42232	270.4
[M+NH4]+	774.46342	276.2
[M+K]+	795.39276	282.5
[M+H-H2O]+	739.42686	271.6
[M+HCOO]-	801.42780	277.3
[M+CH3COO]-	815.44345	280.3
[M+Na-2H]-	777.40427	293.5
[M]+	756.42905	275.8
[M]-	756.43015	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.43688

276.4

[M+Na]+

779.41882

276.4

[M-H]-

755.42232

270.4

[M+NH4]+

774.46342

276.2

[M+K]+

795.39276

282.5

[M+H-H2O]+

739.42686

271.6

[M+HCOO]-

801.42780

277.3

[M+CH3COO]-

815.44345

280.3

[M+Na-2H]-

777.40427

293.5

[M]+

756.42905

275.8

[M]-

756.43015

275.8

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

Schidigerasaponin f2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe