CID 90658468

Carlactone carboxylate

Structural Information

Molecular Formula
C19H24O5
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C\OC2C=C(C(=O)O2)C)/C(=O)O
InChI
InChI=1S/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21)/b8-7+,14-11+
InChIKey
WUBRWXCVIPHXLX-DQBULIGTSA-N
Compound name
(E,2E)-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

332.16238 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16966 176.9
[M+Na]+ 355.15160 182.9
[M-H]- 331.15510 182.6
[M+NH4]+ 350.19620 192.7
[M+K]+ 371.12554 180.5
[M+H-H2O]+ 315.15964 171.9
[M+HCOO]- 377.16058 193.4
[M+CH3COO]- 391.17623 207.6
[M+Na-2H]- 353.13705 174.4
[M]+ 332.16183 178.1
[M]- 332.16293 178.1
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.