CID 53481756

1-behenyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C52H95NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC[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/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/h9,11,15,17,21,23,27,29,33,35,39,41,51H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-50H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-/t51-/m1/s1
InChIKey
YLLDQHGIGWZVQP-ITBHSSNISA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

876.68463 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.69191 306.7
[M+Na]+ 899.67385 308.0
[M+NH4]+ 894.71845 282.4
[M+K]+ 915.64779 314.0
[M-H]- 875.67735 265.1
[M+Na-2H]- 897.65930 292.4
[M]+ 876.68408 306.1
[M]- 876.68518 306.1
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.