CID 134747622

Sm(d17:0/22:0)

Structural Information

Molecular Formula
C44H92N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCC)O
InChI
InChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)/p+1/t42-,43+/m0/s1
InChIKey
LQOTYQRKCHNIJD-WZYYJWNZSA-O
Compound name
2-[[(2S,3R)-2-(docosanoylamino)-3-hydroxyheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.6693 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.67658 297.0
[M+Na]+ 798.65852 298.1
[M-H]- 774.66202 288.8
[M+NH4]+ 793.70312 299.8
[M+K]+ 814.63246 301.8
[M+H-H2O]+ 758.66656 279.2
[M+HCOO]- 820.66750 296.3
[M+CH3COO]- 834.68315 295.3
[M+Na-2H]- 796.64397 273.4
[M]+ 775.66875 291.1
[M]- 775.66985 291.1
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.