CID 52924965

Pe(o-16:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C39H72NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H72NO7P/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/h5,7,11,13,17,19,22,24,38H,3-4,6,8-10,12,14-16,18,20-21,23,25-37,40H2,1-2H3,(H,42,43)/b7-5-,13-11-,19-17-,24-22-/t38-/m1/s1
InChIKey
HWMCSPOCDOXKAG-HLDJSSOUSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.50464 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.51192 268.5
[M+Na]+ 720.49386 272.6
[M-H]- 696.49736 259.1
[M+NH4]+ 715.53846 271.2
[M+K]+ 736.46780 272.5
[M+H-H2O]+ 680.50190 257.9
[M+HCOO]- 742.50284 273.0
[M+CH3COO]- 756.51849 279.6
[M+Na-2H]- 718.47931 248.3
[M]+ 697.50409 263.6
[M]- 697.50519 263.6
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.