CID 488002

Cedarmycin a

Structural Information

Molecular Formula
C13H20O4
SMILES
CC(C)CCCC(=O)OCC1COC(=O)C1=C
InChI
InChI=1S/C13H20O4/c1-9(2)5-4-6-12(14)16-7-11-8-17-13(15)10(11)3/h9,11H,3-8H2,1-2H3
InChIKey
MATCXQMBPPFUJB-UHFFFAOYSA-N
Compound name
(4-methylidene-5-oxooxolan-3-yl)methyl 5-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.13615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 156.3
[M+Na]+ 263.12537 162.1
[M-H]- 239.12887 159.9
[M+NH4]+ 258.16997 174.5
[M+K]+ 279.09931 161.8
[M+H-H2O]+ 223.13341 151.1
[M+HCOO]- 285.13435 175.9
[M+CH3COO]- 299.15000 193.1
[M+Na-2H]- 261.11082 155.6
[M]+ 240.13560 159.2
[M]- 240.13670 159.2
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

No patent data available for this compound.