CID 52929380

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

Structural Information

Molecular Formula
C38H67O8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C38H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-24-14-12-10-8-6-4-2/h11,13,16-17,19-20,22-23,36H,3-10,12,14-15,18,21,24-35H2,1-2H3,(H2,41,42,43)/b13-11-,17-16-,20-19-,23-22-/t36-/m1/s1
InChIKey
UIKOHTQNCHWODI-JNEXIEIDSA-N
Compound name
[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.45734 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.46462 263.3
[M+Na]+ 705.44656 266.3
[M-H]- 681.45006 255.1
[M+NH4]+ 700.49116 268.4
[M+K]+ 721.42050 267.1
[M+H-H2O]+ 665.45460 253.9
[M+HCOO]- 727.45554 267.6
[M+CH3COO]- 741.47119 270.9
[M+Na-2H]- 703.43201 244.0
[M]+ 682.45679 260.9
[M]- 682.45789 260.9
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.