CID 146171607

17:0-20:3 pg-d5

Structural Information

Molecular Formula
C43H79O10P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,40-41,44-45H,3-4,6,8-10,12,14-16,18,20-39H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-/t40?,41-/m1/s1/i38D2,39D2,41D
InChIKey
JEMHQWVIFUCGBK-SYHNFMEJSA-N
Compound name
[(2R)-1,1,2,3,3-pentadeuterio-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-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

791.57245 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.57973 280.6
[M+Na]+ 814.56167 275.6
[M+NH4]+ 809.60627 280.1
[M+K]+ 830.53561 274.9
[M-H]- 790.56517 263.8
[M+Na-2H]- 812.54712 273.4
[M]+ 791.57190 272.4
[M]- 791.57300 272.4
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.