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]+ 365.19588 180.9
[M+Na]+ 387.17782 189.3
[M-H]- 363.18132 188.4
[M+NH4]+ 382.22242 195.4
[M+K]+ 403.15176 189.3
[M+H-H2O]+ 347.18586 178.6
[M+HCOO]- 409.18680 188.3
[M+CH3COO]- 423.20245 217.5
[M+Na-2H]- 385.16327 182.3
[M]+ 364.18805 186.1
[M]- 364.18915 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.