CID 52929646

Pa(o-18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C43H75O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H75O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,42H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-41H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t42-/m1/s1
InChIKey
NRUHDHRBYNPIOP-KGWGELHYSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (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

734.525 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.53228 274.1
[M+Na]+ 757.51422 276.9
[M-H]- 733.51772 262.7
[M+NH4]+ 752.55882 277.1
[M+K]+ 773.48816 278.9
[M+H-H2O]+ 717.52226 263.5
[M+HCOO]- 779.52320 279.8
[M+CH3COO]- 793.53885 281.0
[M+Na-2H]- 755.49967 253.2
[M]+ 734.52445 271.1
[M]- 734.52555 271.1
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.