CID 53480857

Pe(p-18:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H80NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
InChIKey
HHQFKPJXVYWLLJ-ABYSKWQHSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

777.56726 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.57454 283.6
[M+Na]+ 800.55648 287.9
[M-H]- 776.55998 273.6
[M+NH4]+ 795.60108 286.8
[M+K]+ 816.53042 289.4
[M+H-H2O]+ 760.56452 272.5
[M+HCOO]- 822.56546 287.5
[M+CH3COO]- 836.58111 293.4
[M+Na-2H]- 798.54193 262.1
[M]+ 777.56671 278.8
[M]- 777.56781 278.8
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.