CID 53479404

Pc(22:5(7z,10z,13z,16z,19z)/p-18:1(11z))

Structural Information

Molecular Formula
C48H85NO7P
SMILES
CCCCCC/C=C\CCCCCCCC/C=C\OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,29,31,40,43,47H,6-7,9,11-13,15,18,21,23-24,27-28,30,32-39,41-42,44-46H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,26-25-,31-29-,43-40-
InChIKey
IBGYESWSWHJPKI-RXABMMRCSA-O
Compound name
2-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

818.6064 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.61368 294.0
[M+Na]+ 841.59562 297.7
[M-H]- 817.59912 287.5
[M+NH4]+ 836.64022 301.4
[M+K]+ 857.56956 300.2
[M+H-H2O]+ 801.60366 278.1
[M+HCOO]- 863.60460 303.6
[M+CH3COO]- 877.62025 294.5
[M+Na-2H]- 839.58107 272.7
[M]+ 818.60585 291.0
[M]- 818.60695 291.0
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.