CID 53481770

Phosphatidylcholine(22:3/22:3)

Structural Information

Molecular Formula
C52H95NO7P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,51H,6-13,18-19,24-25,30-50H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t51-/m1/s1
InChIKey
QZMFOSCFDWPISC-KQHSIIGPSA-O
Compound name
2-[[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

876.68463 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.69191 308.0
[M+Na]+ 899.67385 310.3
[M-H]- 875.67735 299.1
[M+NH4]+ 894.71845 315.0
[M+K]+ 915.64779 314.9
[M+H-H2O]+ 859.68189 291.6
[M+HCOO]- 921.68283 315.2
[M+CH3COO]- 935.69848 306.4
[M+Na-2H]- 897.65930 284.7
[M]+ 876.68408 305.5
[M]- 876.68518 305.5
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.