CID 52928751

Pa(15:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C40H67O8P
SMILES
CCCCCCCCCCCCCCC(=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/C40H67O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,38H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-37H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-/t38-/m1/s1
InChIKey
AUQJMTAYSKRMCC-FRGLPGJGSA-N
Compound name
[(2R)-1-pentadecanoyloxy-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
3
Annotation Hits

0
References

0
Patents

706.45734 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.46462 266.2
[M+Na]+ 729.44656 270.2
[M-H]- 705.45006 259.1
[M+NH4]+ 724.49116 272.0
[M+K]+ 745.42050 270.8
[M+H-H2O]+ 689.45460 256.8
[M+HCOO]- 751.45554 271.5
[M+CH3COO]- 765.47119 273.9
[M+Na-2H]- 727.43201 247.2
[M]+ 706.45679 263.7
[M]- 706.45789 263.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.