CID 56280

Cepacin b

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

C#CC#CC=C=CC1C(O1)C2C(O2)C(C3CCC(=O)O3)O

InChI

InChI=1S/C16H14O5/c1-2-3-4-5-6-7-11-14(20-11)16-15(21-16)13(18)10-8-9-12(17)19-10/h1,5,7,10-11,13-16,18H,8-9H2

InChIKey

JMBCDSUOYMQCGL-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 286.08414 Da
Monoisotopic Mass: -0.1
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]+	287.09142	150.8
[M+Na]+	309.07336	172.4
[M-H]-	285.07686	161.4
[M+NH4]+	304.11796	157.7
[M+K]+	325.04730	161.4
[M+H-H2O]+	269.08140	145.3
[M+HCOO]-	331.08234	160.3
[M+CH3COO]-	345.09799	223.8
[M+Na-2H]-	307.05881	154.9
[M]+	286.08359	152.8
[M]-	286.08469	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe