CID 134761428

Sm(d17:1/14:0)

Structural Information

Molecular Formula
C36H74N2O6P
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O
InChI
InChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-19-17-15-13-11-9-7-2/h27,29,34-35,39H,6-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/p+1/b29-27+/t34-,35+/m0/s1
InChIKey
QMORVHRQDRSPJQ-WSYRTZMQSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.52844 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.53572 269.0
[M+Na]+ 684.51766 272.1
[M-H]- 660.52116 264.5
[M+NH4]+ 679.56226 272.2
[M+K]+ 700.49160 272.0
[M+H-H2O]+ 644.52570 252.0
[M+HCOO]- 706.52664 272.2
[M+CH3COO]- 720.54229 272.3
[M+Na-2H]- 682.50311 249.1
[M]+ 661.52789 262.5
[M]- 661.52899 262.5
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

No patent data available for this compound.