CID 53479532

Phosphatidylcholine(24:1/22:2)

Structural Information

Molecular Formula
C54H103NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C54H102NO8P/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/h15,17,20-23,52H,6-14,16,18-19,24-51H2,1-5H3/p+1/b17-15-,22-20-,23-21-/t52-/m1/s1
InChIKey
NDGYCFBVFHMUOP-DWFZIUQNSA-O
Compound name
2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

924.7421 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.74938 319.7
[M+Na]+ 947.73132 320.5
[M-H]- 923.73482 310.6
[M+NH4]+ 942.77592 328.4
[M+K]+ 963.70526 327.3
[M+H-H2O]+ 907.73936 303.8
[M+HCOO]- 969.74030 322.0
[M+CH3COO]- 983.75595 315.6
[M+Na-2H]- 945.71677 295.1
[M]+ 924.74155 319.0
[M]- 924.74265 319.0
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.