PubChemLite - Deoxyelephantopin (C19H20O6)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2

InChI

InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1

InChIKey

JMUOPRSXUVOHFE-GZZMZBIISA-N

Compound name

[(3S,4R,8R,9E,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate

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	174.0
[M+Na]+	367.11520	181.9
[M-H]-	343.11870	177.2
[M+NH4]+	362.15980	188.8
[M+K]+	383.08914	181.4
[M+H-H2O]+	327.12324	174.9
[M+HCOO]-	389.12418	188.0
[M+CH3COO]-	403.13983	210.9
[M+Na-2H]-	365.10065	171.3
[M]+	344.12543	175.7
[M]-	344.12653	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.13326

174.0

[M+Na]+

367.11520

181.9

[M-H]-

343.11870

177.2

[M+NH4]+

362.15980

188.8

[M+K]+

383.08914

181.4

[M+H-H2O]+

327.12324

174.9

[M+HCOO]-

389.12418

188.0

[M+CH3COO]-

403.13983

210.9

[M+Na-2H]-

365.10065

171.3

[M]+

344.12543

175.7

[M]-

344.12653

175.7

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

Deoxyelephantopin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe