CID 86289617

Chebi:78654

Structural Information

Molecular Formula
C36H75N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/t34-,35+/m0/s1
InChIKey
BXUACRNRHHRDQP-OIDHKYIRSA-N
Compound name
2-aminoethyl [(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

662.53625 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.54353 267.2
[M+Na]+ 685.52547 270.4
[M-H]- 661.52897 258.3
[M+NH4]+ 680.57007 266.2
[M+K]+ 701.49941 270.5
[M+H-H2O]+ 645.53351 254.8
[M+HCOO]- 707.53445 263.3
[M+CH3COO]- 721.55010 278.4
[M+Na-2H]- 683.51092 246.1
[M]+ 662.53570 259.0
[M]- 662.53680 259.0
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.