CID 806138

3736-77-4

Structural Information

Molecular Formula
C9H10N2O5
SMILES
C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=O
InChI
InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
InChIKey
UUGITDASWNOAGG-CCXZUQQUSA-N
Compound name
(2R,4R,5R,6S)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

1088
Patents

226.05898 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06626 143.1
[M+Na]+ 249.04820 153.8
[M-H]- 225.05170 145.6
[M+NH4]+ 244.09280 160.7
[M+K]+ 265.02214 153.1
[M+H-H2O]+ 209.05624 138.4
[M+HCOO]- 271.05718 159.6
[M+CH3COO]- 285.07283 156.2
[M+Na-2H]- 247.03365 147.9
[M]+ 226.05843 146.1
[M]- 226.05953 146.1
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