PubChemLite - Diosbulbin-d (C19H20O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@H]3[C@H]2C[C@@H]4C[C@H]3C(=O)O4)C5=COC=C5

InChI

InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3/t10-,11+,12+,13+,15-,16+,19-/m0/s1

InChIKey

FJCWYLRNGKSUCH-OXIVVSFQSA-N

Compound name

(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-3,6,15-trione

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]+	345.13326	173.6
[M+Na]+	367.11520	181.0
[M-H]-	343.11870	182.7
[M+NH4]+	362.15980	191.8
[M+K]+	383.08914	179.9
[M+H-H2O]+	327.12324	169.7
[M+HCOO]-	389.12418	183.5
[M+CH3COO]-	403.13983	184.6
[M+Na-2H]-	365.10065	174.8
[M]+	344.12543	173.8
[M]-	344.12653	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.13326

173.6

[M+Na]+

367.11520

181.0

[M-H]-

343.11870

182.7

[M+NH4]+

362.15980

191.8

[M+K]+

383.08914

179.9

[M+H-H2O]+

327.12324

169.7

[M+HCOO]-

389.12418

183.5

[M+CH3COO]-

403.13983

184.6

[M+Na-2H]-

365.10065

174.8

[M]+

344.12543

173.8

[M]-

344.12653

173.8

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

Diosbulbin-d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe