CID 164516922

17:0-20:3 pe-d5

Structural Information

Molecular Formula
C42H78NO8P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40H,3-4,6,8-10,12,14-16,18,20-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-/t40-/m1/s1/i38D2,39D2,40D
InChIKey
DGJLCEKUOUIZMG-MHYLMZDZSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1,1,2,3,3-pentadeuterio-3-heptadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.5779 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.58518 270.0
[M+Na]+ 783.56712 271.7
[M-H]- 759.57062 264.3
[M+NH4]+ 778.61172 275.7
[M+K]+ 799.54106 276.3
[M+H-H2O]+ 743.57516 254.4
[M+HCOO]- 805.57610 276.3
[M+CH3COO]- 819.59175 290.6
[M+Na-2H]- 781.55257 249.4
[M]+ 760.57735 271.5
[M]- 760.57845 271.5
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.