CID 53479216

Phosphatidylcholine(22:1/24:0)

Structural Information

Molecular Formula
C54H107NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C54H106NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h21,23,52H,6-20,22,24-51H2,1-5H3/p+1/b23-21-/t52-/m1/s1
InChIKey
QPKAYYBGPNDOJZ-IKEBFYOJSA-O
Compound name
2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

928.77344 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.78072 324.1
[M+Na]+ 951.76266 323.7
[M-H]- 927.76616 313.4
[M+NH4]+ 946.80726 332.3
[M+K]+ 967.73660 331.5
[M+H-H2O]+ 911.77070 308.1
[M+HCOO]- 973.77164 324.7
[M+CH3COO]- 987.78729 318.1
[M+Na-2H]- 949.74811 298.5
[M]+ 928.77289 323.9
[M]- 928.77399 323.9
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.