CID 52925034

Pe(o-16:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C39H74NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,38H,3-10,12,14-16,18,20-21,23,25-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,24-22-/t38-/m1/s1
InChIKey
QEBHCVIPLWWLDY-IVOLSJKTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.52026 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.52754 270.6
[M+Na]+ 722.50948 274.1
[M-H]- 698.51298 260.4
[M+NH4]+ 717.55408 272.9
[M+K]+ 738.48342 274.4
[M+H-H2O]+ 682.51752 259.9
[M+HCOO]- 744.51846 274.2
[M+CH3COO]- 758.53411 280.9
[M+Na-2H]- 720.49493 249.9
[M]+ 699.51971 265.8
[M]- 699.52081 265.8
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.