CID 131751093

Eremopetasitenin a1

Structural Information

Molecular Formula
C20H28O6
SMILES
C/C=C(\C)/C(=O)OC1C2(C(C(CCC2CC34C1(O3)C(C(=O)O4)C)O)C)C
InChI
InChI=1S/C20H28O6/c1-6-10(2)15(22)24-17-18(5)11(3)14(21)8-7-13(18)9-19-20(17,26-19)12(4)16(23)25-19/h6,11-14,17,21H,7-9H2,1-5H3/b10-6+
InChIKey
FYNKIYMILKEXOG-UXBLZVDNSA-N
Compound name
(5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-2-yl) (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1886 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 180.9
[M+Na]+ 387.177818 189.3
[M-H]- 363.181324 188.4
[M+NH4]+ 382.222423 195.4
[M+K]+ 403.151758 189.3
[M+H-H2O]+ 347.185860 178.6
[M+HCOO]- 409.186801 188.3
[M+CH3COO]- 423.202451 217.5
[M+Na-2H]- 385.163266 182.3
[M]+ 364.18805142 186.1
[M]- 364.18914858 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.