CID 9547068

1-octadecanoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C23H48NO7P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
InChI
InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1
InChIKey
BBYWOYAFBUOUFP-JOCHJYFZSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1612
Patents

481.31683 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.324106 220.7
[M+Na]+ 504.306048 224.3
[M-H]- 480.309554 213.8
[M+NH4]+ 499.350653 220.2
[M+K]+ 520.279988 219.4
[M+H-H2O]+ 464.314090 210.5
[M+HCOO]- 526.315031 226.4
[M+CH3COO]- 540.330681 237.8
[M+Na-2H]- 502.291496 204.6
[M]+ 481.31628142 215.1
[M]- 481.31737858 215.1
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