CID 164516921

17:0-22:4 pe-d5

Structural Information

Molecular Formula
C44H80NO8P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,42H,3-10,12,14-16,18,20,23-24,26,28-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,27-25-/t42-/m1/s1/i40D2,41D2,42D
InChIKey
CECLOFYFVPZDIU-ZOQRLARASA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-1,1,2,3,3-pentadeuterio-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

0
Patents

786.59357 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.60085 274.3
[M+Na]+ 809.58279 276.2
[M-H]- 785.58629 268.7
[M+NH4]+ 804.62739 280.2
[M+K]+ 825.55673 281.2
[M+H-H2O]+ 769.59083 258.6
[M+HCOO]- 831.59177 280.7
[M+CH3COO]- 845.60742 294.6
[M+Na-2H]- 807.56824 253.4
[M]+ 786.59302 275.8
[M]- 786.59412 275.8
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.