CID 53479571

Pe(14:1(9z)/p-16:0)

Structural Information

Molecular Formula
C35H68NO7P
SMILES
CCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C35H68NO7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30-40-34(33-43-44(38,39)42-31-29-36)32-41-35(37)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,27,30,34H,3-9,11,13-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b12-10-,30-27-/t34-/m1/s1
InChIKey
IARRPLCCQOJAGQ-IEGLPGIQSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] (Z)-tetradec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

645.4733 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.48058 259.2
[M+Na]+ 668.46252 263.2
[M+NH4]+ 663.50712 262.9
[M+K]+ 684.43646 262.3
[M-H]- 644.46602 249.3
[M+Na-2H]- 666.44797 259.9
[M]+ 645.47275 257.6
[M]- 645.47385 257.6
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.