CID 46174641

Utreloxastat

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CCCCCCCCCC1=C(C(=O)C(=C(C1=O)C)C)C

InChI

InChI=1S/C18H28O2/c1-5-6-7-8-9-10-11-12-16-15(4)17(19)13(2)14(3)18(16)20/h5-12H2,1-4H3

InChIKey

IJWAQTHZBDBIID-UHFFFAOYSA-N

Compound name

2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 85
Patents: 276.20892 Da
Monoisotopic Mass: 5.8
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]+	277.21620	166.3
[M+Na]+	299.19814	174.1
[M-H]-	275.20164	169.9
[M+NH4]+	294.24274	183.8
[M+K]+	315.17208	170.3
[M+H-H2O]+	259.20618	160.3
[M+HCOO]-	321.20712	187.3
[M+CH3COO]-	335.22277	207.1
[M+Na-2H]-	297.18359	165.6
[M]+	276.20837	171.6
[M]-	276.20947	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe