CID 488003

Cedarmycin b

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCCCC(=O)OCC1COC(=O)C1=C
InChI
InChI=1S/C12H18O4/c1-3-4-5-6-11(13)15-7-10-8-16-12(14)9(10)2/h10H,2-8H2,1H3
InChIKey
ZUGWRISHBCSTOJ-UHFFFAOYSA-N
Compound name
(4-methylidene-5-oxooxolan-3-yl)methyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

226.12051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 151.4
[M+Na]+ 249.10973 157.8
[M-H]- 225.11323 155.0
[M+NH4]+ 244.15433 170.1
[M+K]+ 265.08367 157.2
[M+H-H2O]+ 209.11777 146.1
[M+HCOO]- 271.11871 172.3
[M+CH3COO]- 285.13436 189.2
[M+Na-2H]- 247.09518 152.4
[M]+ 226.11996 154.5
[M]- 226.12106 154.5
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.