CID 131823135

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

Structural Information

Molecular Formula
C50H76O13P2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(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/C50H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(52)59-45-48(46-62-65(57,58)61-44-47(51)43-60-64(54,55)56)63-50(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,57,58)(H2,54,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48+/m0/s1
InChIKey
FDMHXCPXBOWHAX-ZGXYWNPTSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

946.47614 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.48342 312.7
[M+Na]+ 969.46536 313.4
[M-H]- 945.46886 312.2
[M+NH4]+ 964.50996 322.8
[M+K]+ 985.43930 315.7
[M+H-H2O]+ 929.47340 292.7
[M+HCOO]- 991.47434 313.7
[M+CH3COO]- 1005.4900 303.5
[M+Na-2H]- 967.45081 287.3
[M]+ 946.47559 314.2
[M]- 946.47669 314.2
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.