CID 5313679

1,2-didocosanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C52H105NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3/p+1/t50-/m1/s1
InChIKey
HRTBOPUWPUXROO-VCZQVZGSSA-O
Compound name
2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

511
Patents

902.75775 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.76503 317.6
[M+Na]+ 925.74697 317.6
[M+NH4]+ 920.79157 296.0
[M+K]+ 941.72091 321.2
[M-H]- 901.75047 275.1
[M+Na-2H]- 923.73242 301.7
[M]+ 902.75720 316.3
[M]- 902.75830 316.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe