CID 9546804

1,2-dioctanoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C21H42NO8P
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC
InChI
InChI=1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/t19-/m1/s1
InChIKey
UNACBKDVIYEXSL-LJQANCHMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

294
Patents

467.2648 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.27208 215.5
[M+Na]+ 490.25402 221.0
[M-H]- 466.25752 212.8
[M+NH4]+ 485.29862 220.0
[M+K]+ 506.22796 215.2
[M+H-H2O]+ 450.26206 207.5
[M+HCOO]- 512.26300 222.2
[M+CH3COO]- 526.27865 235.6
[M+Na-2H]- 488.23947 201.8
[M]+ 467.26425 211.6
[M]- 467.26535 211.6
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