CID 52922299

Pc(36:7)

Structural Information

Molecular Formula
C44H75NO8P
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)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/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,31,33,42H,6-7,9,11-12,17-18,21,24,26,28-30,32,34-41H2,1-5H3/p+1/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1
InChIKey
CQAZMJNMKVCUQL-PLTOFNHWSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

776.523 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.53028 281.8
[M+Na]+ 799.51222 286.9
[M-H]- 775.51572 279.8
[M+NH4]+ 794.55682 292.0
[M+K]+ 815.48616 287.6
[M+H-H2O]+ 759.52026 267.0
[M+HCOO]- 821.52120 291.1
[M+CH3COO]- 835.53685 284.3
[M+Na-2H]- 797.49767 262.9
[M]+ 776.52245 279.1
[M]- 776.52355 279.1
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.