CID 91666438

N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)

Structural Information

Molecular Formula
C43H80NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/b15-13-,20-19-/t40-/m1/s1
InChIKey
QJTZZBJSNNHONP-LYJZGNKWSA-N
Compound name
[(2R)-1-[2-(butanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.55707 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.56435 292.2
[M+Na]+ 808.54629 295.4
[M+NH4]+ 803.59089 298.5
[M+K]+ 824.52023 296.4
[M-H]- 784.54979 284.3
[M+Na-2H]- 806.53174 291.4
[M]+ 785.55652 291.8
[M]- 785.55762 291.8
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.