CID 134812276

Pc(36:5(18z,21z,24z,27z,30z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C64H111NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C64H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-42-44-46-48-50-52-54-56-63(66)70-60-62(61-72-74(68,69)71-59-58-65(3,4)5)73-64(67)57-55-53-51-49-47-45-43-40-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,25-26,28-29,31-32,43,45,49,51,62H,6-13,18-19,24,27,30,33-42,44,46-48,50,52-61H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,45-43-,51-49-/t62-/m1/s1
InChIKey
YMAQDZXFFDMJGI-BZNDBYRBSA-O
Compound name
2-[[(2R)-3-[(18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.8047 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.8120 336.2
[M+Na]+ 1075.7939 338.8
[M-H]- 1051.7974 328.4
[M+NH4]+ 1070.8385 346.7
[M+K]+ 1091.7679 347.0
[M+H-H2O]+ 1035.8020 319.9
[M+HCOO]- 1097.8029 339.7
[M+CH3COO]- 1111.8186 332.5
[M+Na-2H]- 1073.7794 311.2
[M]+ 1052.8042 336.1
[M]- 1052.8052 336.1
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.