CID 56968446

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

Structural Information

Molecular Formula
C19H34O4
SMILES
CC(=O)OCC(CC(=O)CCCCCCCCCCCC=C)O
InChI
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,19,22H,1,4-16H2,2H3
InChIKey
MSSXBCMVFDVFJB-UHFFFAOYSA-N
Compound name
(2-hydroxy-4-oxoheptadec-16-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

326.2457 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.25298 187.2
[M+Na]+ 349.23492 188.7
[M-H]- 325.23842 183.8
[M+NH4]+ 344.27952 200.4
[M+K]+ 365.20886 185.8
[M+H-H2O]+ 309.24296 180.4
[M+HCOO]- 371.24390 203.8
[M+CH3COO]- 385.25955 210.5
[M+Na-2H]- 347.22037 183.2
[M]+ 326.24515 193.2
[M]- 326.24625 193.2
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