CID 504710

D-glucitol, 2-deoxy-2-[(1-oxoheptyl)amino]-, 6-(dihydrogen phosphate)

Structural Information

Molecular Formula
C13H28NO9P
SMILES
CCCCCCC(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI
InChI=1S/C13H28NO9P/c1-2-3-4-5-6-11(17)14-9(7-15)12(18)13(19)10(16)8-23-24(20,21)22/h9-10,12-13,15-16,18-19H,2-8H2,1H3,(H,14,17)(H2,20,21,22)/t9-,10+,12+,13+/m0/s1
InChIKey
RGOZNZDGBGVVQS-XKAARJIMSA-N
Compound name
[(2R,3S,4R,5S)-5-(heptanoylamino)-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.15018 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15746 188.4
[M+Na]+ 396.13940 190.1
[M-H]- 372.14290 189.3
[M+NH4]+ 391.18400 186.1
[M+K]+ 412.11334 183.2
[M+H-H2O]+ 356.14744 177.0
[M+HCOO]- 418.14838 185.0
[M+CH3COO]- 432.16403 207.9
[M+Na-2H]- 394.12485 175.1
[M]+ 373.14963 180.0
[M]- 373.15073 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.