CID 53480901

Pe(p-18:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C41H72NO7P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,33,36,40H,3-5,7,9-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,19-17-,20-18-,26-24-,36-33-/t40-/m1/s1
InChIKey
JBVAFJJGDDAIOA-DMJZECDSSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

721.50464 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.51192 271.1
[M+Na]+ 744.49386 276.1
[M-H]- 720.49736 262.6
[M+NH4]+ 739.53846 274.4
[M+K]+ 760.46780 275.8
[M+H-H2O]+ 704.50190 260.3
[M+HCOO]- 766.50284 276.5
[M+CH3COO]- 780.51849 282.6
[M+Na-2H]- 742.47931 251.1
[M]+ 721.50409 265.9
[M]- 721.50519 265.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.