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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe