CID 131823376

Pgp(22:5(4z,7z,10z,13z,16z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C48H78O13P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C48H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(50)57-43-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)61-48(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,32-35,45-46,49H,3-10,15-16,21,23,25,30-31,36-44H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1
InChIKey
SBIFDAMANOKOQY-NSZVGEBUSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

924.49176 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.49904 310.6
[M+Na]+ 947.48098 309.8
[M-H]- 923.48448 308.4
[M+NH4]+ 942.52558 319.7
[M+K]+ 963.45492 312.7
[M+H-H2O]+ 907.48902 290.5
[M+HCOO]- 969.48996 309.8
[M+CH3COO]- 983.50561 301.9
[M+Na-2H]- 945.46643 284.5
[M]+ 924.49121 312.2
[M]- 924.49231 312.2
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.