CID 52931150

Sm(d17:1/17:0)

Structural Information

Molecular Formula
C39H80N2O6P
SMILES
CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O
InChI
InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38+/m0/s1
InChIKey
VJLGWXPICWQEGB-GWQJGLRPSA-O
Compound name
2-[[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

703.5754 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.58268 278.7
[M+Na]+ 726.56462 281.3
[M-H]- 702.56812 273.1
[M+NH4]+ 721.60922 281.8
[M+K]+ 742.53856 282.4
[M+H-H2O]+ 686.57266 261.4
[M+HCOO]- 748.57360 280.7
[M+CH3COO]- 762.58925 280.5
[M+Na-2H]- 724.55007 257.6
[M]+ 703.57485 272.3
[M]- 703.57595 272.3
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.