CID 131751162

(1(10)e,4e,6a,9b)-9-(3-methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide

Structural Information

Molecular Formula
C20H28O4
SMILES
C/C/1=C\C2C(CC(/C(=C/CC1)/C)OC(=O)CC(C)C)C(=C)C(=O)O2
InChI
InChI=1S/C20H28O4/c1-12(2)9-19(21)23-17-11-16-15(5)20(22)24-18(16)10-13(3)7-6-8-14(17)4/h8,10,12,16-18H,5-7,9,11H2,1-4H3/b13-10+,14-8+
InChIKey
YDKFFCLOGJQHFQ-KGZUQBBUSA-N
Compound name
[(6E,10E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.19876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 176.6
[M+Na]+ 355.18798 182.8
[M-H]- 331.19148 179.0
[M+NH4]+ 350.23258 190.1
[M+K]+ 371.16192 181.6
[M+H-H2O]+ 315.19602 174.8
[M+HCOO]- 377.19696 191.9
[M+CH3COO]- 391.21261 209.6
[M+Na-2H]- 353.17343 172.4
[M]+ 332.19821 176.2
[M]- 332.19931 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.