CID 3624980

2,4-dihydroxyheptadec-16-enyl acetate

Structural Information

Molecular Formula
C19H36O4
SMILES
CC(=O)OCC(CC(CCCCCCCCCCCC=C)O)O
InChI
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3
InChIKey
NLBYRERHXBTBBR-UHFFFAOYSA-N
Compound name
2,4-dihydroxyheptadec-16-enyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

127
Patents

328.26135 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 189.3
[M+Na]+ 351.25057 190.1
[M-H]- 327.25407 184.5
[M+NH4]+ 346.29517 201.8
[M+K]+ 367.22451 186.9
[M+H-H2O]+ 311.25861 182.7
[M+HCOO]- 373.25955 204.2
[M+CH3COO]- 387.27520 208.9
[M+Na-2H]- 349.23602 184.8
[M]+ 328.26080 194.0
[M]- 328.26190 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.