CID 205694

Palmitic acid, 4-hydroxybutyl ester

Structural Information

Molecular Formula
C20H40O3
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCCO
InChI
InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)23-19-16-15-18-21/h21H,2-19H2,1H3
InChIKey
XWFLUBQOIDFKOM-UHFFFAOYSA-N
Compound name
4-hydroxybutyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

328.29776 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.30504 191.2
[M+Na]+ 351.28698 192.2
[M-H]- 327.29048 187.5
[M+NH4]+ 346.33158 204.7
[M+K]+ 367.26092 188.7
[M+H-H2O]+ 311.29502 184.0
[M+HCOO]- 373.29596 208.8
[M+CH3COO]- 387.31161 211.6
[M+Na-2H]- 349.27243 189.1
[M]+ 328.29721 198.8
[M]- 328.29831 198.8
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