CID 53479745

1-meadoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C41H76NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20,22,25,27,39H,3-16,19,21,23-24,26,28-38,42H2,1-2H3,(H,45,46)/b18-17-,22-20-,27-25-/t39-/m1/s1
InChIKey
OKKOTEXYXPSGMF-VDRIIYAVSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

741.5309 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.53818 277.8
[M+Na]+ 764.52012 281.8
[M+NH4]+ 759.56472 282.6
[M+K]+ 780.49406 282.2
[M-H]- 740.52362 269.1
[M+Na-2H]- 762.50557 277.8
[M]+ 741.53035 276.9
[M]- 741.53145 276.9
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.