CID 129148

1-o-octyl-2-heptylphosphonyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C20H45NO8P2
SMILES
CCCCCCCCOC[C@H](COP(=O)(O)OCCN)OP(=O)(CCCCCCC)O
InChI
InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
InChIKey
RCCNUBYROFOKAU-HXUWFJFHSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octoxypropan-2-yl]oxy-heptylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

23
Patents

489.26205 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.26933 217.7
[M+Na]+ 512.25127 219.4
[M-H]- 488.25477 212.5
[M+NH4]+ 507.29587 218.2
[M+K]+ 528.22521 213.5
[M+H-H2O]+ 472.25931 198.8
[M+HCOO]- 534.26025 227.9
[M+CH3COO]- 548.27590 238.6
[M+Na-2H]- 510.23672 199.6
[M]+ 489.26150 212.0
[M]- 489.26260 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe