CID 53479606

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

Structural Information

Molecular Formula
C39H76NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C39H76NO7P/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/h14,16,31,34,38H,3-13,15,17-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b16-14-,34-31-/t38-/m1/s1
InChIKey
MGQJVOAOVWSVRA-KHOLRTNESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

701.53595 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.54323 272.4
[M+Na]+ 724.52517 276.1
[M+NH4]+ 719.56977 276.0
[M+K]+ 740.49911 275.9
[M-H]- 700.52867 261.2
[M+Na-2H]- 722.51062 271.9
[M]+ 701.53540 270.6
[M]- 701.53650 270.6
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.