CID 53479138

Phosphatidylcholine(20:5/24:1)

Structural Information

Molecular Formula
C52H93NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,30,32,36,38,50H,6-8,10,12-14,16,18-19,24-29,31,33-35,37,39-49H2,1-5H3/p+1/b11-9-,17-15-,22-20-,23-21-,32-30-,38-36-/t50-/m1/s1
InChIKey
JNSNGAGZRAXQPY-WBSLUPPMSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

890.6639 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.67118 305.8
[M+Na]+ 913.65312 307.6
[M+NH4]+ 908.69772 284.9
[M+K]+ 929.62706 314.1
[M-H]- 889.65662 268.6
[M+Na-2H]- 911.63857 291.9
[M]+ 890.66335 305.7
[M]- 890.66445 305.7
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.