PubChemLite - Bovoside (C31H44O9)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5C3(CCC(C5)OCCCC/C=C/COOOO)C=O

InChI

InChI=1S/C31H44O9/c1-29-14-12-26-27(31(29,34)16-13-25(29)22-7-10-28(33)37-20-22)9-8-23-19-24(11-15-30(23,26)21-32)36-17-5-3-2-4-6-18-38-40-39-35/h4,6-7,10,20-21,23-27,34-35H,2-3,5,8-9,11-19H2,1H3/b6-4+

InChIKey

LXOINSCDOVUREI-GQCTYLIASA-N

Compound name

3-[(E)-7-hydroperoxyperoxyhept-5-enoxy]-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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]+	561.30578	234.5
[M+Na]+	583.28772	239.8
[M+NH4]+	578.33232	242.4
[M+K]+	599.26166	230.3
[M-H]-	559.29122	235.9
[M+Na-2H]-	581.27317	234.6
[M]+	560.29795	235.5
[M]-	560.29905	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.30578

234.5

[M+Na]+

583.28772

239.8

[M+NH4]+

578.33232

242.4

[M+K]+

599.26166

230.3

[M-H]-

559.29122

235.9

[M+Na-2H]-

581.27317

234.6

[M]+

560.29795

235.5

[M]-

560.29905

235.5

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

Bovoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe