CID 14021255

Blumealactone a

Structural Information

Molecular Formula
C20H28O6
SMILES
C/C=C(\C)/C(=O)OC1C2C(C(C(CCCC3(C1O3)C)C)O)OC(=O)C2=C
InChI
InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+
InChIKey
ZMXFZZOCUKHAFO-UXBLZVDNSA-N
Compound name
(10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl) (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

364.1886 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 178.0
[M+Na]+ 387.17782 186.1
[M-H]- 363.18132 181.2
[M+NH4]+ 382.22242 186.6
[M+K]+ 403.15176 185.2
[M+H-H2O]+ 347.18586 179.0
[M+HCOO]- 409.18680 187.1
[M+CH3COO]- 423.20245 214.6
[M+Na-2H]- 385.16327 176.0
[M]+ 364.18805 180.8
[M]- 364.18915 180.8
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

patents stripe