CID 70699009

Pe-cer(d16:1/24:0)

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.6145 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.62178 283.6
[M+Na]+ 767.60372 286.3
[M-H]- 743.60722 273.2
[M+NH4]+ 762.64832 282.8
[M+K]+ 783.57766 288.6
[M+H-H2O]+ 727.61176 270.7
[M+HCOO]- 789.61270 278.2
[M+CH3COO]- 803.62835 293.3
[M+Na-2H]- 765.58917 260.7
[M]+ 744.61395 275.6
[M]- 744.61505 275.6
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.