CID 146171618

17:0-22:4 pg-d5

Structural Information

Molecular Formula
C45H81O10P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OCC(CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,42-43,46-47H,3-10,12,14-16,18,20,23-24,26,28-41H2,1-2H3,(H,50,51)/b13-11-,19-17-,22-21-,27-25-/t42?,43-/m1/s1/i40D2,41D2,43D
InChIKey
RNPXMQFFTHJOPA-ZSRPGFMDSA-N
Compound name
[(2R)-1,1,2,3,3-pentadeuterio-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.58813 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.59541 278.2
[M+Na]+ 840.57735 280.5
[M+NH4]+ 835.62195 284.7
[M+K]+ 856.55129 280.0
[M-H]- 816.58085 268.5
[M+Na-2H]- 838.56280 277.8
[M]+ 817.58758 277.2
[M]- 817.58868 277.2
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.