CID 3496888

Methyl 16-hydroxyhexadecanoate

Structural Information

Molecular Formula
C17H34O3
SMILES
COC(=O)CCCCCCCCCCCCCCCO
InChI
InChI=1S/C17H34O3/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h18H,2-16H2,1H3
InChIKey
AOTMRIXFFOGWDT-UHFFFAOYSA-N
Compound name
methyl 16-hydroxyhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

257
Patents

286.2508 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.258076 177.9
[M+Na]+ 309.240018 180.2
[M-H]- 285.243524 174.7
[M+NH4]+ 304.284623 193.1
[M+K]+ 325.213958 177.4
[M+H-H2O]+ 269.248060 171.3
[M+HCOO]- 331.249001 196.5
[M+CH3COO]- 345.264651 202.7
[M+Na-2H]- 307.225466 177.3
[M]+ 286.25025142 184.4
[M]- 286.25134858 184.4
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