PubChemLite - Dracocephalumoid e (C20H20O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=C(O1)C(=O)[C@]34[C@]5(CCC(=C(C5=CC(=O)[C@@]3(C2=O)O4)C)C)C

InChI

InChI=1S/C20H20O5/c1-9-5-6-18(4)13(11(9)3)8-14(21)19-16(22)12-7-10(2)24-15(12)17(23)20(18,19)25-19/h8,10H,5-7H2,1-4H3/t10-,18-,19-,20-/m0/s1

InChIKey

RONAXPUMYPPEOK-FABONIEZSA-N

Compound name

(1S,2S,10S,14S)-2,5,6,14-tetramethyl-15,18-dioxapentacyclo[8.7.1.01,10.02,7.012,16]octadeca-5,7,12(16)-triene-9,11,17-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]+	341.13835	175.0
[M+Na]+	363.12029	188.2
[M-H]-	339.12379	185.8
[M+NH4]+	358.16489	192.2
[M+K]+	379.09423	186.8
[M+H-H2O]+	323.12833	170.2
[M+HCOO]-	385.12927	186.3
[M+CH3COO]-	399.14492	187.2
[M+Na-2H]-	361.10574	179.6
[M]+	340.13052	182.1
[M]-	340.13162	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.13835

175.0

[M+Na]+

363.12029

188.2

[M-H]-

339.12379

185.8

[M+NH4]+

358.16489

192.2

[M+K]+

379.09423

186.8

[M+H-H2O]+

323.12833

170.2

[M+HCOO]-

385.12927

186.3

[M+CH3COO]-

399.14492

187.2

[M+Na-2H]-

361.10574

179.6

[M]+

340.13052

182.1

[M]-

340.13162

182.1

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

Dracocephalumoid e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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