CID 52929409

Pa(22:6(4z,7z,10z,13z,16z,19z)/12:0)

Structural Information

Molecular Formula
C37H61O8P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)O
InChI
InChI=1S/C37H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-23-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,25,27,35H,3-4,6,8-10,12,14,17,20,23-24,26,28-34H2,1-2H3,(H2,40,41,42)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25-/t35-/m1/s1
InChIKey
GGJCZQMRISBFGO-CRRDHZNKSA-N
Compound name
[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (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

664.4104 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.41768 256.4
[M+Na]+ 687.39962 260.9
[M-H]- 663.40312 250.4
[M+NH4]+ 682.44422 262.3
[M+K]+ 703.37356 260.3
[M+H-H2O]+ 647.40766 247.3
[M+HCOO]- 709.40860 262.9
[M+CH3COO]- 723.42425 265.6
[M+Na-2H]- 685.38507 238.6
[M]+ 664.40985 253.7
[M]- 664.41095 253.7
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.