CID 164516949

D-myo-inositol, 1-[(2r)-2-hydroxy-3-[(1-oxoheptadecyl)oxy]propyl-1,1,2,3,3-d5 hydrogen phosphate], ammonium salt (1:1)

Structural Information

Molecular Formula
C26H51O12P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)(C([2H])([2H])OP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
InChI
InChI=1S/C26H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h19,21-27,29-33H,2-18H2,1H3,(H,34,35)/t19-,21?,22-,23+,24-,25-,26?/m1/s1/i17D2,18D2,19D
InChIKey
KNQQEDTUCAXLKN-MAPAHCFOSA-N
Compound name
[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.3432 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.35048 225.2
[M+Na]+ 614.33242 218.7
[M-H]- 590.33592 222.2
[M+NH4]+ 609.37702 220.5
[M+K]+ 630.30636 218.6
[M+H-H2O]+ 574.34046 205.9
[M+HCOO]- 636.34140 235.5
[M+CH3COO]- 650.35705 247.5
[M+Na-2H]- 612.31787 203.9
[M]+ 591.34265 223.4
[M]- 591.34375 223.4
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.