CID 342516

Heptadecanoic acid, 3-hydroxy-16-methyl-

Structural Information

Molecular Formula
C18H36O3
SMILES
CC(C)CCCCCCCCCCCCC(CC(=O)O)O
InChI
InChI=1S/C18H36O3/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(19)15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)
InChIKey
GWLJUAYGDYEJLV-UHFFFAOYSA-N
Compound name
3-hydroxy-16-methylheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

300.26645 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.27373 183.8
[M+Na]+ 323.25567 184.7
[M-H]- 299.25917 179.1
[M+NH4]+ 318.30027 197.4
[M+K]+ 339.22961 181.8
[M+H-H2O]+ 283.26371 177.4
[M+HCOO]- 345.26465 198.5
[M+CH3COO]- 359.28030 205.4
[M+Na-2H]- 321.24112 179.5
[M]+ 300.26590 187.4
[M]- 300.26700 187.4
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