(1e,4z,6a,8b,10a)-8-(2-methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide (C20H26O7)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)OC1CC(/C=C\C(=O)/C(=C\C2C1C(=C)C(=O)O2)/CO)(C)O

InChI

InChI=1S/C20H26O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h6-8,11,15-17,21,25H,3,5,9-10H2,1-2,4H3/b7-6-,13-8-

InChIKey

CUICTWWBLRZLES-DGOUITMESA-N

Compound name

[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate

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]+	379.175126	182.3
[M+Na]+	401.157068	189.1
[M-H]-	377.160574	182.5
[M+NH4]+	396.201673	194.4
[M+K]+	417.131008	188.0
[M+H-H2O]+	361.165110	182.1
[M+HCOO]-	423.166051	195.2
[M+CH3COO]-	437.181701	212.0
[M+Na-2H]-	399.142516	179.0
[M]+	378.16730142	182.8
[M]-	378.16839858	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

182.3

[M+Na]+

401.157068

189.1

[M-H]-

377.160574

182.5

[M+NH4]+

396.201673

194.4

[M+K]+

417.131008

188.0

[M+H-H2O]+

361.165110

182.1

[M+HCOO]-

423.166051

195.2

[M+CH3COO]-

437.181701

212.0

[M+Na-2H]-

399.142516

179.0

[M]+

378.16730142

182.8

[M]-

378.16839858

182.8

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

(1e,4z,6a,8b,10a)-8-(2-methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe