CID 504707

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

Structural Information

Molecular Formula
C8H17ClNO9P
SMILES
C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)CCl)O
InChI
InChI=1S/C8H17ClNO9P/c9-1-6(13)10-4(2-11)7(14)8(15)5(12)3-19-20(16,17)18/h4-5,7-8,11-12,14-15H,1-3H2,(H,10,13)(H2,16,17,18)/t4-,5+,7+,8+/m0/s1
InChIKey
WGZIUURTKRXOFO-LRSZDJBLSA-N
Compound name
[(2R,3S,4R,5S)-5-[(2-chloroacetyl)amino]-2,3,4,6-tetrahydroxyhexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.03296 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04024 164.8
[M+Na]+ 360.02218 166.8
[M-H]- 336.02568 155.8
[M+NH4]+ 355.06678 173.2
[M+K]+ 375.99612 166.4
[M+H-H2O]+ 320.03022 159.1
[M+HCOO]- 382.03116 173.5
[M+CH3COO]- 396.04681 197.0
[M+Na-2H]- 358.00763 161.1
[M]+ 337.03241 165.9
[M]- 337.03351 165.9
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.