CID 137323933

1-(2-methoxy-18z-pentacosenyl)-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C31H64NO7P
SMILES
CCCCCC/C=C\CCCCCCCCCCCCCCCC(COC[C@H](COP(=O)(O)OCCN)O)OC
InChI
InChI=1S/C31H64NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(36-2)29-37-27-30(33)28-39-40(34,35)38-26-25-32/h8-9,30-31,33H,3-7,10-29,32H2,1-2H3,(H,34,35)/b9-8-/t30-,31?/m1/s1
InChIKey
MLKNDZMZPJUFPC-GXCYBOLESA-N
Compound name
2-aminoethyl [(2R)-2-hydroxy-3-[(Z)-2-methoxypentacos-18-enoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.442 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.44928 248.8
[M+Na]+ 616.43122 250.8
[M-H]- 592.43472 238.7
[M+NH4]+ 611.47582 248.0
[M+K]+ 632.40516 249.3
[M+H-H2O]+ 576.43926 237.5
[M+HCOO]- 638.44020 251.2
[M+CH3COO]- 652.45585 260.4
[M+Na-2H]- 614.41667 229.1
[M]+ 593.44145 243.0
[M]- 593.44255 243.0
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.