CID 5313786

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

Structural Information

Molecular Formula
C14H29NO8P
SMILES
CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChI
InChI=1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1
InChIKey
LMBVWVMURYPSQM-GFCCVEGCSA-O
Compound name
2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

195
Patents

370.1631 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17038 190.1
[M+Na]+ 393.15232 196.8
[M-H]- 369.15582 193.7
[M+NH4]+ 388.19692 199.0
[M+K]+ 409.12626 188.3
[M+H-H2O]+ 353.16036 178.7
[M+HCOO]- 415.16130 206.0
[M+CH3COO]- 429.17695 210.5
[M+Na-2H]- 391.13777 181.0
[M]+ 370.16255 189.1
[M]- 370.16365 189.1
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