Methoxy(trimethyl)[?]trione (C20H24O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H](C(=O)C2=C([C@]3(C[C@H](C=C[C@H]3/C=C/C1=O)C)OC2=O)OC)C

InChI

InChI=1S/C20H24O5/c1-11-5-6-14-7-8-15(21)12(2)9-13(3)17(22)16-18(24-4)20(14,10-11)25-19(16)23/h5-8,11-14H,9-10H2,1-4H3/b8-7+/t11-,12-,13+,14-,20+/m0/s1

InChIKey

ANVVFZSODIYUDY-DDZDEMDSSA-N

Compound name

(1R,3R,6S,7E,10S,12R)-17-methoxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.01,6]heptadeca-4,7,14(17)-triene-9,13,15-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]+	345.169656	175.1
[M+Na]+	367.151598	184.2
[M-H]-	343.155104	178.7
[M+NH4]+	362.196203	191.5
[M+K]+	383.125538	182.6
[M+H-H2O]+	327.159640	173.8
[M+HCOO]-	389.160581	190.2
[M+CH3COO]-	403.176231	211.1
[M+Na-2H]-	365.137046	175.3
[M]+	344.16183142	176.4
[M]-	344.16292858	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.169656

175.1

[M+Na]+

367.151598

184.2

[M-H]-

343.155104

178.7

[M+NH4]+

362.196203

191.5

[M+K]+

383.125538

182.6

[M+H-H2O]+

327.159640

173.8

[M+HCOO]-

389.160581

190.2

[M+CH3COO]-

403.176231

211.1

[M+Na-2H]-

365.137046

175.3

[M]+

344.16183142

176.4

[M]-

344.16292858

176.4

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

Methoxy(trimethyl)[?]trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe