CID 42607423

1-eicosanoyl-2-docosanoyl-sn-glycero-3-phosphosulfocholine

Structural Information

Molecular Formula
C49H98O8PS
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[S+](C)C
InChI
InChI=1S/C49H97O8PS/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(51)57-47(46-56-58(52,53)55-43-44-59(3)4)45-54-48(50)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h47H,5-46H2,1-4H3/p+1/t47-/m1/s1
InChIKey
KFASCEHBINZWBE-QZNUWAOFSA-O
Compound name
2-[[(2R)-2-docosanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

877.672 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.67928 323.4
[M+Na]+ 900.66122 320.0
[M-H]- 876.66472 307.0
[M+NH4]+ 895.70582 329.2
[M+K]+ 916.63516 327.0
[M+H-H2O]+ 860.66926 309.5
[M+HCOO]- 922.67020 320.5
[M+CH3COO]- 936.68585 302.1
[M+Na-2H]- 898.64667 296.5
[M]+ 877.67145 323.4
[M]- 877.67255 323.4
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.