CID 5781744

Nsc639881

Structural Information

Molecular Formula
C16H22O4
SMILES
CC(=O)/C=C/CCC1CCC(=O)C1(C)C(=O)OCC=C
InChI
InChI=1S/C16H22O4/c1-4-11-20-15(19)16(3)13(9-10-14(16)18)8-6-5-7-12(2)17/h4-5,7,13H,1,6,8-11H2,2-3H3/b7-5+
InChIKey
RDOVHLNCWMLDKZ-FNORWQNLSA-N
Compound name
prop-2-enyl 1-methyl-2-oxo-5-[(E)-5-oxohex-3-enyl]cyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1518 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 164.6
[M+Na]+ 301.14102 170.6
[M-H]- 277.14452 167.4
[M+NH4]+ 296.18562 184.5
[M+K]+ 317.11496 167.8
[M+H-H2O]+ 261.14906 160.2
[M+HCOO]- 323.15000 184.5
[M+CH3COO]- 337.16565 199.2
[M+Na-2H]- 299.12647 163.1
[M]+ 278.15125 166.9
[M]- 278.15235 166.9
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.