CID 70698994

Pe-cer(d14:1/24:0)

Structural Information

Molecular Formula
C40H81N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O
InChI
InChI=1S/C40H81N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/h31,33,38-39,43H,3-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b33-31+/t38-,39+/m0/s1
InChIKey
OMGHQYQULLCXMU-JXGHDCMNSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)tetradec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.58325 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.59053 277.4
[M+Na]+ 739.57247 280.5
[M-H]- 715.57597 267.8
[M+NH4]+ 734.61707 276.6
[M+K]+ 755.54641 281.8
[M+H-H2O]+ 699.58051 264.7
[M+HCOO]- 761.58145 272.8
[M+CH3COO]- 775.59710 288.0
[M+Na-2H]- 737.55792 255.2
[M]+ 716.58270 269.2
[M]- 716.58380 269.2
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.