PubChemLite - Capsicoside b2 (C39H64O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3

InChIKey

GUSVHVVOABZHAH-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(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]+	741.44198	267.7
[M+Na]+	763.42392	265.3
[M+NH4]+	758.46852	265.5
[M+K]+	779.39786	273.0
[M-H]-	739.42742	259.3
[M+Na-2H]-	761.40937	276.9
[M]+	740.43415	264.0
[M]-	740.43525	264.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.44198

267.7

[M+Na]+

763.42392

265.3

[M+NH4]+

758.46852

265.5

[M+K]+

779.39786

273.0

[M-H]-

739.42742

259.3

[M+Na-2H]-

761.40937

276.9

[M]+

740.43415

264.0

[M]-

740.43525

264.0

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

Capsicoside b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe