CID 52924478

Pe(19:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C42H78NO8P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,40H,3-11,13,15-17,19,21-24,26,28-39,43H2,1-2H3,(H,46,47)/b14-12-,20-18-,27-25-/t40-/m1/s1
InChIKey
PVFMGZFRWJMJMF-RZRJZHKDSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.5465 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.55378 280.9
[M+Na]+ 778.53572 284.6
[M-H]- 754.53922 272.6
[M+NH4]+ 773.58032 286.0
[M+K]+ 794.50966 286.1
[M+H-H2O]+ 738.54376 270.7
[M+HCOO]- 800.54470 281.8
[M+CH3COO]- 814.56035 290.0
[M+Na-2H]- 776.52117 259.8
[M]+ 755.54595 277.1
[M]- 755.54705 277.1
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.