CID 105563

2,3-dihydroxypropyl tridecanoate

Structural Information

Molecular Formula
C16H32O4
SMILES
CCCCCCCCCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-14-15(18)13-17/h15,17-18H,2-14H2,1H3
InChIKey
CLRCAFAXMVNJRH-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

475
Patents

288.23007 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.237346 177.1
[M+Na]+ 311.219288 179.0
[M-H]- 287.222794 172.7
[M+NH4]+ 306.263893 191.2
[M+K]+ 327.193228 176.7
[M+H-H2O]+ 271.227330 170.7
[M+HCOO]- 333.228271 193.7
[M+CH3COO]- 347.243921 199.9
[M+Na-2H]- 309.204736 175.2
[M]+ 288.22952142 182.0
[M]- 288.23061858 182.0
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