CID 52924504

Pe(19:1(9z)/17:2(9z,12z))

Structural Information

Molecular Formula
C41H76NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h10,12,16,18-20,39H,3-9,11,13-15,17,21-38,42H2,1-2H3,(H,45,46)/b12-10-,18-16-,20-19-/t39-/m1/s1
InChIKey
AXERZYQPNNLNDI-BKRJBHFCSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.5309 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.53818 277.8
[M+Na]+ 764.52012 281.5
[M-H]- 740.52362 269.8
[M+NH4]+ 759.56472 282.8
[M+K]+ 780.49406 282.6
[M+H-H2O]+ 724.52816 267.6
[M+HCOO]- 786.52910 279.0
[M+CH3COO]- 800.54475 287.3
[M+Na-2H]- 762.50557 257.0
[M]+ 741.53035 273.8
[M]- 741.53145 273.8
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.