CID 146171618

Pg 17:0-22:4-d5_istd

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
2
Annotation Hits

0
References

2
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 280.7
[M+Na]+ 840.57735 279.0
[M-H]- 816.58085 274.8
[M+NH4]+ 835.62195 287.0
[M+K]+ 856.55129 286.1
[M+H-H2O]+ 800.58539 264.7
[M+HCOO]- 862.58633 283.2
[M+CH3COO]- 876.60198 291.8
[M+Na-2H]- 838.56280 258.2
[M]+ 817.58758 285.0
[M]- 817.58868 285.0
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.