PubChemLite - (1(10)e,4e,6a,8b)-8-angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide (C20H24O5)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1C/C(=C\CC/C(=C/C2C1C(=C)C(=O)O2)/C)/C=O

InChI

InChI=1S/C20H24O5/c1-5-13(3)19(22)24-17-10-15(11-21)8-6-7-12(2)9-16-18(17)14(4)20(23)25-16/h5,8-9,11,16-18H,4,6-7,10H2,1-3H3/b12-9+,13-5-,15-8+

InChIKey

LLFFQXOEXCHHKX-VICSYAIFSA-N

Compound name

[(6E,10E)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-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]+	345.16966	176.4
[M+Na]+	367.15160	183.1
[M-H]-	343.15510	178.9
[M+NH4]+	362.19620	189.2
[M+K]+	383.12554	181.3
[M+H-H2O]+	327.15964	174.7
[M+HCOO]-	389.16058	192.4
[M+CH3COO]-	403.17623	209.7
[M+Na-2H]-	365.13705	172.5
[M]+	344.16183	176.0
[M]-	344.16293	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.16966

176.4

[M+Na]+

367.15160

183.1

[M-H]-

343.15510

178.9

[M+NH4]+

362.19620

189.2

[M+K]+

383.12554

181.3

[M+H-H2O]+

327.15964

174.7

[M+HCOO]-

389.16058

192.4

[M+CH3COO]-

403.17623

209.7

[M+Na-2H]-

365.13705

172.5

[M]+

344.16183

176.0

[M]-

344.16293

176.0

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

(1(10)e,4e,6a,8b)-8-angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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