CID 11962174

Anthecotulide

Structural Information

Molecular Formula
C15H20O3
SMILES
CC(=CC(=O)C/C(=C/CC1COC(=O)C1=C)/C)C
InChI
InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+
InChIKey
WSKLYRKBPFVGEJ-VZUCSPMQSA-N
Compound name
4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

6
Patents

248.14125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.148526 159.9
[M+Na]+ 271.130468 165.3
[M-H]- 247.133974 163.3
[M+NH4]+ 266.175073 177.6
[M+K]+ 287.104408 163.2
[M+H-H2O]+ 231.138510 154.8
[M+HCOO]- 293.139451 178.0
[M+CH3COO]- 307.155101 195.7
[M+Na-2H]- 269.115916 156.9
[M]+ 248.14070142 159.9
[M]- 248.14179858 159.9
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