CID 52924291

Pe(39:7)

Structural Information

Molecular Formula
C44H74NO8P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t42-/m1/s1
InChIKey
XOUDAZVFABMKEQ-LUKCOFAOSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.5152 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.52248 279.9
[M+Na]+ 798.50442 285.6
[M-H]- 774.50792 274.2
[M+NH4]+ 793.54902 286.2
[M+K]+ 814.47836 286.1
[M+H-H2O]+ 758.51246 269.8
[M+HCOO]- 820.51340 283.4
[M+CH3COO]- 834.52905 290.5
[M+Na-2H]- 796.48987 260.0
[M]+ 775.51465 275.5
[M]- 775.51575 275.5
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.