CID 3246972

20559-17-5

Structural Information

Molecular Formula
C21H45NO7P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
InChI
InChI=1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/p+1/t20-/m1/s1
InChIKey
WNRCJJWBAXNAPE-HXUWFJFHSA-O
Compound name
2-[hydroxy-[(2R)-2-hydroxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

149
Patents

454.29337 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.30065 215.4
[M+Na]+ 477.28259 219.1
[M-H]- 453.28609 212.9
[M+NH4]+ 472.32719 219.0
[M+K]+ 493.25653 213.5
[M+H-H2O]+ 437.29063 200.9
[M+HCOO]- 499.29157 228.3
[M+CH3COO]- 513.30722 227.5
[M+Na-2H]- 475.26804 201.3
[M]+ 454.29282 212.2
[M]- 454.29392 212.2
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