CID 56633838

3-hydroxy-11-methyl-stearic acid

Structural Information

Molecular Formula
C19H38O3
SMILES
CCCCCCCC(C)CCCCCCCC(CC(=O)O)O
InChI
InChI=1S/C19H38O3/c1-3-4-5-7-10-13-17(2)14-11-8-6-9-12-15-18(20)16-19(21)22/h17-18,20H,3-16H2,1-2H3,(H,21,22)
InChIKey
VRTKLGUFFVGGRS-UHFFFAOYSA-N
Compound name
3-hydroxy-11-methyloctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

314.2821 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.28938 188.3
[M+Na]+ 337.27132 188.8
[M-H]- 313.27482 183.4
[M+NH4]+ 332.31592 201.3
[M+K]+ 353.24526 185.6
[M+H-H2O]+ 297.27936 181.7
[M+HCOO]- 359.28030 202.6
[M+CH3COO]- 373.29595 208.4
[M+Na-2H]- 335.25677 183.5
[M]+ 314.28155 192.3
[M]- 314.28265 192.3
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