CID 5313665

1-docosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C44H89NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1
InChIKey
JFNNIQMJYCUZKY-HUESYALOSA-O
Compound name
2-[[(2R)-3-docosanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2
Patents

790.63257 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.63985 294.4
[M+Na]+ 813.62179 296.0
[M+NH4]+ 808.66639 271.4
[M+K]+ 829.59573 300.3
[M-H]- 789.62529 288.2
[M+Na-2H]- 811.60724 281.1
[M]+ 790.63202 293.9
[M]- 790.63312 293.9
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

patents stripe