CID 5355293

Cis-isoambrettolide

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

C1CCC/C=C\CCCCCCOC(=O)CCC1

InChI

InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-

InChIKey

QILMAYXCYBTEDM-IWQZZHSRSA-N

Compound name

(10Z)-1-oxacycloheptadec-10-en-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 3560
Patents: 252.20892 Da
Monoisotopic Mass: 5.5
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]+	253.21620	159.8
[M+Na]+	275.19814	160.1
[M-H]-	251.20164	161.1
[M+NH4]+	270.24274	171.5
[M+K]+	291.17208	160.2
[M+H-H2O]+	235.20618	156.6
[M+HCOO]-	297.20712	173.9
[M+CH3COO]-	311.22277	183.5
[M+Na-2H]-	273.18359	160.9
[M]+	252.20837	147.6
[M]-	252.20947	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe