CID 6710762

1-acetoxy-2-hydroxy-16-heptadecyn-4-one

Structural Information

Molecular Formula
C19H32O4
SMILES
CC(=O)OCC(CC(=O)CCCCCCCCCCCC#C)O
InChI
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3
InChIKey
HZHSVQVECJXVRP-UHFFFAOYSA-N
Compound name
(2-hydroxy-4-oxoheptadec-16-ynyl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6
Patents

324.23007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.23735 177.3
[M+Na]+ 347.21929 183.5
[M+NH4]+ 342.26389 177.8
[M+K]+ 363.19323 175.5
[M-H]- 323.22279 166.2
[M+Na-2H]- 345.20474 173.5
[M]+ 324.22952 173.7
[M]- 324.23062 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe