CID 24770830

Schembl18134624

Structural Information

Molecular Formula
C17H34O4
SMILES
CCCCCCCCCCC[C@@](CCCC(=O)O)(CO)O
InChI
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-13-17(21,15-18)14-11-12-16(19)20/h18,21H,2-15H2,1H3,(H,19,20)/t17-/m1/s1
InChIKey
JUQSZYLSJUZCDT-QGZVFWFLSA-N
Compound name
(5R)-5-hydroxy-5-(hydroxymethyl)hexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

302.2457 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.25298 181.0
[M+Na]+ 325.23492 182.6
[M-H]- 301.23842 175.1
[M+NH4]+ 320.27952 194.0
[M+K]+ 341.20886 179.1
[M+H-H2O]+ 285.24296 175.2
[M+HCOO]- 347.24390 195.1
[M+CH3COO]- 361.25955 200.7
[M+Na-2H]- 323.22037 180.3
[M]+ 302.24515 184.6
[M]- 302.24625 184.6
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