CID 504708

[(2r,3s,4r,5s)-2,3,4,6-tetrahydroxy-5-[(2-iodoacetyl)amino]hexyl] dihydrogen phosphate

Structural Information

Molecular Formula
C8H17INO9P
SMILES
C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)CI)O
InChI
InChI=1S/C8H17INO9P/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
DGMHVNIVUKHXJF-LRSZDJBLSA-N
Compound name
[(2R,3S,4R,5S)-2,3,4,6-tetrahydroxy-5-[(2-iodoacetyl)amino]hexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.96857 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.97585 195.9
[M+Na]+ 451.95779 189.7
[M-H]- 427.96129 205.6
[M+NH4]+ 447.00239 201.8
[M+K]+ 467.93173 196.4
[M+H-H2O]+ 411.96583 184.3
[M+HCOO]- 473.96677 201.4
[M+CH3COO]- 487.98242 203.7
[M+Na-2H]- 449.94324 178.0
[M]+ 428.96802 192.8
[M]- 428.96912 192.8
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.