CID 150941

1746-32-3

Structural Information

Molecular Formula
C8H16NO9P
SMILES
CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI
InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1
InChIKey
QDSLHWJDSQGPEE-LXGUWJNJSA-N
Compound name
[(2R,3S,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

52
References

1001
Patents

301.05627 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06355 162.9
[M+Na]+ 324.04549 164.6
[M-H]- 300.04899 172.3
[M+NH4]+ 319.09009 168.9
[M+K]+ 340.01943 166.2
[M+H-H2O]+ 284.05353 155.3
[M+HCOO]- 346.05447 169.5
[M+CH3COO]- 360.07012 194.4
[M+Na-2H]- 322.03094 159.2
[M]+ 301.05572 161.5
[M]- 301.05682 161.5
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

patents stripe