CID 52928683

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

Structural Information

Molecular Formula
C38H63O8P
SMILES
CCCCCCCCCCCCC(=O)OC[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/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,17-16-,20-19-,23-22-,29-27-/t36-/m1/s1
InChIKey
PXAYRWQRVAJZIB-GCTGPZEFSA-N
Compound name
[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-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

678.4261 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.43338 259.7
[M+Na]+ 701.41532 264.0
[M-H]- 677.41882 253.3
[M+NH4]+ 696.45992 265.6
[M+K]+ 717.38926 263.8
[M+H-H2O]+ 661.42336 250.5
[M+HCOO]- 723.42430 265.8
[M+CH3COO]- 737.43995 268.4
[M+Na-2H]- 699.40077 241.5
[M]+ 678.42555 257.0
[M]- 678.42665 257.0
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.