CID 131822190

Pa(24:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H85O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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/C49H85O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54)57-49(51)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,28,32,34,38,40,47H,3-5,7,9-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3,(H2,52,53,54)/b8-6-,14-12-,20-18-,28-25-,34-32-,40-38-/t47-/m1/s1
InChIKey
FZMZTVPEWKDTDS-XMUBYKPVSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

832.5982 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.60548 294.5
[M+Na]+ 855.58742 296.9
[M-H]- 831.59092 283.8
[M+NH4]+ 850.63202 300.1
[M+K]+ 871.56136 301.2
[M+H-H2O]+ 815.59546 284.1
[M+HCOO]- 877.59640 296.3
[M+CH3COO]- 891.61205 297.9
[M+Na-2H]- 853.57287 272.0
[M]+ 832.59765 292.8
[M]- 832.59875 292.8
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.