CID 52931140

Sm(d18:1/15:0)

Structural Information

Molecular Formula
C38H78N2O6P
SMILES
CCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b31-29+/t36-,37+/m0/s1
InChIKey
LQINJRUGTUOHGS-YPDYIYJKSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

43
Patents

689.55975 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.56703 275.5
[M+Na]+ 712.54897 278.3
[M-H]- 688.55247 270.3
[M+NH4]+ 707.59357 278.6
[M+K]+ 728.52291 279.0
[M+H-H2O]+ 672.55701 258.3
[M+HCOO]- 734.55795 277.9
[M+CH3COO]- 748.57360 277.8
[M+Na-2H]- 710.53442 254.8
[M]+ 689.55920 269.1
[M]- 689.56030 269.1
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.