CID 53479906

Pe(22:4(7z,10z,13z,16z)/p-18:0)

Structural Information

Molecular Formula
C45H82NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,40-37-/t44-/m1/s1
InChIKey
OJCHOVMLEHFBOD-IKHSQHJKSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

779.5829 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.59018 285.5
[M+Na]+ 802.57212 289.2
[M-H]- 778.57562 274.7
[M+NH4]+ 797.61672 288.4
[M+K]+ 818.54606 291.1
[M+H-H2O]+ 762.58016 274.4
[M+HCOO]- 824.58110 288.6
[M+CH3COO]- 838.59675 294.6
[M+Na-2H]- 800.55757 263.5
[M]+ 779.58235 280.9
[M]- 779.58345 280.9
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.