CID 103553

Methyl 3-hydroxyhexadecanoate

Structural Information

Molecular Formula
C17H34O3
SMILES
CCCCCCCCCCCCCC(CC(=O)OC)O
InChI
InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3
InChIKey
YBTWUESFQWFDMR-UHFFFAOYSA-N
Compound name
methyl 3-hydroxyhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

401
Patents

286.2508 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.25808 178.6
[M+Na]+ 309.24002 180.7
[M-H]- 285.24352 175.6
[M+NH4]+ 304.28462 193.7
[M+K]+ 325.21396 178.4
[M+H-H2O]+ 269.24806 172.1
[M+HCOO]- 331.24900 196.2
[M+CH3COO]- 345.26465 203.5
[M+Na-2H]- 307.22547 176.7
[M]+ 286.25025 184.4
[M]- 286.25135 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