CID 566474

Estafiatin

Structural Information

Molecular Formula
C15H18O3
SMILES
CC12C(O1)CC3C2C4C(CCC3=C)C(=C)C(=O)O4
InChI
InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3
InChIKey
MFXYIKGJSJSAJT-UHFFFAOYSA-N
Compound name
14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

67
Patents

246.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 149.8
[M+Na]+ 269.114818 159.3
[M-H]- 245.118324 158.7
[M+NH4]+ 264.159423 167.2
[M+K]+ 285.088758 157.3
[M+H-H2O]+ 229.122860 147.8
[M+HCOO]- 291.123801 163.0
[M+CH3COO]- 305.139451 162.0
[M+Na-2H]- 267.100266 152.1
[M]+ 246.12505142 149.8
[M]- 246.12614858 149.8
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