CID 53479608

Pe(16:1(9z)/p-18:1(9z))

Structural Information

Molecular Formula
C39H74NO7P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40)36-45-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16-18,31,34,38H,3-13,15,19-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,18-17-,34-31-/t38-/m1/s1
InChIKey
KVMOASQARMCFEX-OBEJFMRTSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

699.52026 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.52754 270.3
[M+Na]+ 722.50948 274.5
[M+NH4]+ 717.55408 273.9
[M+K]+ 738.48342 274.1
[M-H]- 698.51298 259.9
[M+Na-2H]- 720.49493 270.2
[M]+ 699.51971 268.8
[M]- 699.52081 268.8
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

No patent data available for this compound.