CID 52931174

Sm(d19:1/18:0)

Structural Information

Molecular Formula
C42H86N2O6P
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCCC)O
InChI
InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/p+1/b35-33+/t40-,41+/m0/s1
InChIKey
NOYQZHGWDLGLMO-MAJDXUCPSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)nonadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.6224 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.62968 288.2
[M+Na]+ 768.61162 290.2
[M-H]- 744.61512 281.5
[M+NH4]+ 763.65622 291.3
[M+K]+ 784.58556 292.6
[M+H-H2O]+ 728.61966 270.6
[M+HCOO]- 790.62060 289.0
[M+CH3COO]- 804.63625 288.6
[M+Na-2H]- 766.59707 265.9
[M]+ 745.62185 282.0
[M]- 745.62295 282.0
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.