CID 137399221

Schembl20630821

Structural Information

Molecular Formula

C₁₈H₃₀O₄

SMILES

CCCCCC1C(O1)C(=O)/C=C\CCCCCCCC(=O)O

InChI

InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,16,18H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-

InChIKey

RDGAFGWICQNYLG-BENRWUELSA-N

Compound name

(Z)-11-oxo-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 310.21442 Da
Monoisotopic Mass: 4.8
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]+	311.221696	177.4
[M+Na]+	333.203638	182.6
[M-H]-	309.207144	179.8
[M+NH4]+	328.248243	185.8
[M+K]+	349.177578	178.8
[M+H-H2O]+	293.211680	170.1
[M+HCOO]-	355.212621	194.8
[M+CH3COO]-	369.228271	208.7
[M+Na-2H]-	331.189086	176.6
[M]+	310.21387142	185.8
[M]-	310.21496858	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe