CID 134594542

Schembl20248050

Structural Information

Molecular Formula
C19H32O4
SMILES
CC(=O)OCC(CC(CCCCCCC/C=C/CCC#C)O)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/h1,6-7,18-19,21-22H,4-5,8-16H2,2H3/b7-6+
InChIKey
HTJYIZVFYOMKBE-VOTSOKGWSA-N
Compound name
[(E)-2,4-dihydroxyheptadec-12-en-16-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

324.23007 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.23735 180.6
[M+Na]+ 347.21929 184.5
[M-H]- 323.22279 176.0
[M+NH4]+ 342.26389 191.9
[M+K]+ 363.19323 180.6
[M+H-H2O]+ 307.22733 168.5
[M+HCOO]- 369.22827 191.0
[M+CH3COO]- 383.24392 212.0
[M+Na-2H]- 345.20474 176.5
[M]+ 324.22952 179.0
[M]- 324.23062 179.0
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

patents stripe