PubChemLite - Urospermal a-15-o-acetate (C17H20O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C=O)O)C(=C)C(=O)O2

InChI

InChI=1S/C17H20O6/c1-10-16-14(20)6-12(8-18)4-3-5-13(9-22-11(2)19)7-15(16)23-17(10)21/h4,7-8,14-16,20H,1,3,5-6,9H2,2H3/b12-4+,13-7-/t14-,15-,16-/m1/s1

InChIKey

JUPBOGOLFJPVQW-LYSUYQRBSA-N

Compound name

[(3aR,4R,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate

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]+	321.13326	167.6
[M+Na]+	343.11520	174.8
[M-H]-	319.11870	169.0
[M+NH4]+	338.15980	180.6
[M+K]+	359.08914	173.6
[M+H-H2O]+	303.12324	166.1
[M+HCOO]-	365.12418	183.9
[M+CH3COO]-	379.13983	201.2
[M+Na-2H]-	341.10065	166.0
[M]+	320.12543	167.1
[M]-	320.12653	167.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.13326

167.6

[M+Na]+

343.11520

174.8

[M-H]-

319.11870

169.0

[M+NH4]+

338.15980

180.6

[M+K]+

359.08914

173.6

[M+H-H2O]+

303.12324

166.1

[M+HCOO]-

365.12418

183.9

[M+CH3COO]-

379.13983

201.2

[M+Na-2H]-

341.10065

166.0

[M]+

320.12543

167.1

[M]-

320.12653

167.1

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

Urospermal a-15-o-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe