CID 5283583

Cerp(d18:1/18:0)

Structural Information

Molecular Formula
C36H72NO6P
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1
InChIKey
ZQQLMECVOXKFJK-NXCSZAMKSA-N
Compound name
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

222
References

730
Patents

645.5097 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.51698 262.0
[M+Na]+ 668.49892 263.9
[M-H]- 644.50242 251.7
[M+NH4]+ 663.54352 260.9
[M+K]+ 684.47286 264.9
[M+H-H2O]+ 628.50696 249.9
[M+HCOO]- 690.50790 259.9
[M+CH3COO]- 704.52355 270.1
[M+Na-2H]- 666.48437 241.1
[M]+ 645.50915 255.6
[M]- 645.51025 255.6
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

No patent data available for this compound.