CID 5280613

Sphingosyl-phosphocholine

Structural Information

Molecular Formula
C23H50N2O5P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O
InChI
InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1
InChIKey
JLVSPVFPBBFMBE-HXSWCURESA-O
Compound name
2-[[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

271
References

2640
Patents

465.34573 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.35301 226.6
[M+Na]+ 488.33495 230.7
[M+NH4]+ 483.37955 192.2
[M+K]+ 504.30889 236.5
[M-H]- 464.33845 220.8
[M+Na-2H]- 486.32040 219.0
[M]+ 465.34518 227.0
[M]- 465.34628 227.0
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