CID 5313873

1-hexadecyl-2-formyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C25H53NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC=O
InChI
InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30-22-25(31-24-27)23-33-34(28,29)32-21-19-26(2,3)4/h24-25H,5-23H2,1-4H3/p+1/t25-/m1/s1
InChIKey
BBASNTQPDXPDFB-RUZDIDTESA-O
Compound name
2-[[(2R)-2-formyloxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

510.35596 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.36324 232.2
[M+Na]+ 533.34518 235.5
[M-H]- 509.34868 226.9
[M+NH4]+ 528.38978 236.3
[M+K]+ 549.31912 231.1
[M+H-H2O]+ 493.35322 217.8
[M+HCOO]- 555.35416 247.3
[M+CH3COO]- 569.36981 241.7
[M+Na-2H]- 531.33063 216.2
[M]+ 510.35541 229.9
[M]- 510.35651 229.9
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