PubChemLite - Aginoside progenin (C39H64O15)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)OC1

InChI

InChI=1S/C39H64O15/c1-16-5-8-39(49-15-16)17(2)28-25(54-39)10-20-18-9-22(42)21-11-24(23(43)12-38(21,4)19(18)6-7-37(20,28)3)50-35-33(48)31(46)34(27(14-41)52-35)53-36-32(47)30(45)29(44)26(13-40)51-36/h16-36,40-48H,5-15H2,1-4H3

InChIKey

DQLBLHWGFPEMQR-UHFFFAOYSA-N

Compound name

2-[6-(15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-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]+	773.43178	277.1
[M+Na]+	795.41372	277.1
[M-H]-	771.41722	271.1
[M+NH4]+	790.45832	276.9
[M+K]+	811.38766	283.3
[M+H-H2O]+	755.42176	272.9
[M+HCOO]-	817.42270	278.0
[M+CH3COO]-	831.43835	281.0
[M+Na-2H]-	793.39917	294.6
[M]+	772.42395	276.3
[M]-	772.42505	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.43178

277.1

[M+Na]+

795.41372

277.1

[M-H]-

771.41722

271.1

[M+NH4]+

790.45832

276.9

[M+K]+

811.38766

283.3

[M+H-H2O]+

755.42176

272.9

[M+HCOO]-

817.42270

278.0

[M+CH3COO]-

831.43835

281.0

[M+Na-2H]-

793.39917

294.6

[M]+

772.42395

276.3

[M]-

772.42505

276.3

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

Aginoside progenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe