CID 134812278

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

Structural Information

Molecular Formula
C64H113NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C64H112NO8P/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/h14-17,20-23,25-26,28-29,43,45,49,51,62H,6-13,18-19,24,27,30-42,44,46-48,50,52-61H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,45-43-,51-49-/t62-/m1/s1
InChIKey
PEHLAOLESDXCRB-DFJGVHHTSA-O
Compound name
2-[[(2R)-3-[(21Z,24Z,27Z,30Z)-hexatriaconta-21,24,27,30-tetraenoyl]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

1054.8204 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.8277 337.9
[M+Na]+ 1077.8096 339.9
[M-H]- 1053.8131 329.2
[M+NH4]+ 1072.8542 348.1
[M+K]+ 1093.7836 348.5
[M+H-H2O]+ 1037.8177 321.6
[M+HCOO]- 1099.8186 340.6
[M+CH3COO]- 1113.8343 333.7
[M+Na-2H]- 1075.7951 312.4
[M]+ 1054.8199 338.0
[M]- 1054.8209 338.0
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.