CID 164516947

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

Structural Information

Molecular Formula
C24H47O12P
SMILES
[2H][C@@](C([2H])([2H])OC(=O)CCCCCCCCCCCCCC)(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/C24H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(26)34-15-17(25)16-35-37(32,33)36-24-22(30)20(28)19(27)21(29)23(24)31/h17,19-25,27-31H,2-16H2,1H3,(H,32,33)/t17-,19?,20-,21+,22-,23-,24?/m1/s1/i15D2,16D2,17D
InChIKey
YTPSPOLSRATOLZ-VVSMVCOKSA-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] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.3119 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.31918 218.3
[M+Na]+ 586.30112 212.2
[M-H]- 562.30462 216.0
[M+NH4]+ 581.34572 213.7
[M+K]+ 602.27506 211.2
[M+H-H2O]+ 546.30916 199.2
[M+HCOO]- 608.31010 229.4
[M+CH3COO]- 622.32575 241.9
[M+Na-2H]- 584.28657 197.8
[M]+ 563.31135 216.4
[M]- 563.31245 216.4
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.