CID 131823148

Pgp(22:5(4z,7z,10z,13z,16z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H80O13P2
SMILES
CCCCC/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\CCCCC
InChI
InChI=1S/C50H80O13P2/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/h11-14,17-20,23-26,29-32,35-38,47-48,51H,3-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48+/m0/s1
InChIKey
MDKOULQPFUGESH-GWXFZNBXSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

950.50745 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.51473 315.2
[M+Na]+ 973.49667 314.6
[M-H]- 949.50017 313.0
[M+NH4]+ 968.54127 324.6
[M+K]+ 989.47061 317.9
[M+H-H2O]+ 933.50471 295.0
[M+HCOO]- 995.50565 314.5
[M+CH3COO]- 1009.5213 305.8
[M+Na-2H]- 971.48212 288.8
[M]+ 950.50690 317.0
[M]- 950.50800 317.0
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.