CID 131820974

Pe-nme2(16:1(9z)/18:0)

Structural Information

Molecular Formula
C41H80NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C41H80NO8P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3)4)37-47-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h16,18,39H,5-15,17,19-38H2,1-4H3,(H,45,46)/b18-16-
InChIKey
UNGZXXNYKZPVKZ-VLGSPTGOSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

745.56213 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.56941 289.4
[M+Na]+ 768.55135 292.1
[M+NH4]+ 763.59595 296.1
[M+K]+ 784.52529 292.7
[M-H]- 744.55485 279.9
[M+Na-2H]- 766.53680 288.4
[M]+ 745.56158 288.5
[M]- 745.56268 288.5
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.