CID 14187667

Heptatriaconta-8e,15e,22e-trien-2-one

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C/CCCCC/C=C/CCCCC/C=C/CCCCCC(=O)C

InChI

InChI=1S/C37H68O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(2)38/h16-17,23-24,30-31H,3-15,18-22,25-29,32-36H2,1-2H3/b17-16+,24-23+,31-30+

InChIKey

BVZVGJNVBQWQNU-OVNHWCOASA-N

Compound name

(8E,15E,22E)-heptatriaconta-8,15,22-trien-2-one

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 6
Patents: 528.52704 Da
Monoisotopic Mass: 15.3
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]+	529.53432	248.4
[M+Na]+	551.51626	255.8
[M-H]-	527.51976	229.9
[M+NH4]+	546.56086	246.9
[M+K]+	567.49020	256.3
[M+H-H2O]+	511.52430	247.7
[M+HCOO]-	573.52524	257.4
[M+CH3COO]-	587.54089	256.5
[M+Na-2H]-	549.50171	233.5
[M]+	528.52649	248.7
[M]-	528.52759	248.7

Literature stripe

Patent stripe