CID 90657823

2-hadnt c-glucoside

Structural Information

Molecular Formula
C13H17N3O10
SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NO
InChI
InChI=1S/C13H17N3O10/c1-4-5(15(22)23)2-6(16(24)25)8(9(4)14-21)13-12(20)11(19)10(18)7(3-17)26-13/h2,7,10-14,17-21H,3H2,1H3/t7-,10-,11+,12-,13?/m1/s1
InChIKey
LQVHMKSGVVHSHF-DDSNRORXSA-N
Compound name
(3R,4R,5S,6R)-2-[2-(hydroxyamino)-3-methyl-4,6-dinitrophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

375.0914 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09868 176.6
[M+Na]+ 398.08062 179.1
[M-H]- 374.08412 177.7
[M+NH4]+ 393.12522 181.6
[M+K]+ 414.05456 169.5
[M+H-H2O]+ 358.08866 177.6
[M+HCOO]- 420.08960 191.4
[M+CH3COO]- 434.10525 200.3
[M+Na-2H]- 396.06607 181.4
[M]+ 375.09085 170.7
[M]- 375.09195 170.7
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.