PubChemLite - Capsicoside b1 (C39H64O14)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)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)49-35-33(47)31(45)34(27(15-41)51-35)52-36-32(46)30(44)29(43)26(14-40)50-36/h17-36,40-47H,5-16H2,1-4H3

InChIKey

BOFSXGGSAUTBNA-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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	268.7
[M+Na]+	779.41882	266.3
[M+NH4]+	774.46342	266.7
[M+K]+	795.39276	274.3
[M-H]-	755.42232	260.5
[M+Na-2H]-	777.40427	278.4
[M]+	756.42905	265.2
[M]-	756.43015	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.43688

268.7

[M+Na]+

779.41882

266.3

[M+NH4]+

774.46342

266.7

[M+K]+

795.39276

274.3

[M-H]-

755.42232

260.5

[M+Na-2H]-

777.40427

278.4

[M]+

756.42905

265.2

[M]-

756.43015

265.2

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

Capsicoside b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe