CID 5283599

Sm(d18:0/20:0)

Structural Information

Molecular Formula
C43H90N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/p+1/t41-,42+/m0/s1
InChIKey
UGRZESKDAPEULH-ACEXITHZSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

10
Patents

761.6536 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.66088 293.9
[M+Na]+ 784.64282 295.2
[M-H]- 760.64632 286.0
[M+NH4]+ 779.68742 296.7
[M+K]+ 800.61676 298.4
[M+H-H2O]+ 744.65086 276.2
[M+HCOO]- 806.65180 293.6
[M+CH3COO]- 820.66745 292.6
[M+Na-2H]- 782.62827 270.7
[M]+ 761.65305 288.0
[M]- 761.65415 288.0
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.