CID 52931142

Sm(d18:0/15:0)

Structural Information

Molecular Formula
C38H80N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC)O
InChI
InChI=1S/C38H79N2O6P/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/h36-37,41H,6-35H2,1-5H3,(H-,39,42,43,44)/p+1/t36-,37+/m0/s1
InChIKey
MOOVXYQLXUAUJU-PQQNNWGCSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

691.5754 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.58268 278.1
[M+Na]+ 714.56462 280.3
[M-H]- 690.56812 272.0
[M+NH4]+ 709.60922 280.9
[M+K]+ 730.53856 281.4
[M+H-H2O]+ 674.57266 260.8
[M+HCOO]- 736.57360 279.6
[M+CH3COO]- 750.58925 279.3
[M+Na-2H]- 712.55007 256.8
[M]+ 691.57485 271.9
[M]- 691.57595 271.9
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

No patent data available for this compound.