CID 78099821

Chembl4594407

Structural Information

Molecular Formula
C22H41O5P
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(C1)O
InChI
InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)
InChIKey
PUPWWTUVIZOPTB-UHFFFAOYSA-N
Compound name
(2-hydroxy-2-oxo-1,2lambda5-oxaphospholan-4-yl)methyl octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

98
Patents

416.26917 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.27645 210.7
[M+Na]+ 439.25839 211.5
[M-H]- 415.26189 209.4
[M+NH4]+ 434.30299 223.2
[M+K]+ 455.23233 208.4
[M+H-H2O]+ 399.26643 201.9
[M+HCOO]- 461.26737 231.8
[M+CH3COO]- 475.28302 223.2
[M+Na-2H]- 437.24384 204.8
[M]+ 416.26862 218.2
[M]- 416.26972 218.2
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