PubChemLite - Schidigerasaponin c2 (C39H62O14)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC18CCC(=C)CO8

InChI

InChI=1S/C39H62O14/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/h18-36,40-47H,1,5-16H2,2-4H3

InChIKey

AQYRNJPPAIKAIO-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[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]+	755.42122	274.9
[M+Na]+	777.40316	274.7
[M-H]-	753.40666	268.9
[M+NH4]+	772.44776	274.6
[M+K]+	793.37710	280.8
[M+H-H2O]+	737.41120	270.0
[M+HCOO]-	799.41214	275.7
[M+CH3COO]-	813.42779	278.8
[M+Na-2H]-	775.38861	291.8
[M]+	754.41339	274.2
[M]-	754.41449	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.42122

274.9

[M+Na]+

777.40316

274.7

[M-H]-

753.40666

268.9

[M+NH4]+

772.44776

274.6

[M+K]+

793.37710

280.8

[M+H-H2O]+

737.41120

270.0

[M+HCOO]-

799.41214

275.7

[M+CH3COO]-

813.42779

278.8

[M+Na-2H]-

775.38861

291.8

[M]+

754.41339

274.2

[M]-

754.41449

274.2

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

Schidigerasaponin c2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe