CID 53479540

Phosphatidylcholine(24:1/22:6)

Structural Information

Molecular Formula
C54H95NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C54H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,28,31,35,37,41,43,52H,6-8,10,12-14,16,18-19,24-27,29-30,32-34,36,38-40,42,44-51H2,1-5H3/p+1/b11-9-,17-15-,22-20-,23-21-,31-28-,37-35-,43-41-/t52-/m1/s1
InChIKey
ATTFFZODBVQJID-YKEYOZCMSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

916.6795 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.68678 309.5
[M+Na]+ 939.66872 311.2
[M+NH4]+ 934.71332 289.4
[M+K]+ 955.64266 318.0
[M-H]- 915.67222 273.3
[M+Na-2H]- 937.65417 295.4
[M]+ 916.67895 309.4
[M]- 916.68005 309.4
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.