CID 6711157

2-nbdg

Structural Information

Molecular Formula
C12H14N4O8
SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C12H14N4O8/c17-3-6(11(20)12(21)8(19)4-18)13-5-1-2-7(16(22)23)10-9(5)14-24-15-10/h1-3,6,8,11-13,18-21H,4H2/t6-,8+,11+,12+/m0/s1
InChIKey
QUTFFEUUGHUPQC-ILWYWAAHSA-N
Compound name
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

177
References

1504
Patents

342.08118 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.088456 166.1
[M+Na]+ 365.070398 169.3
[M-H]- 341.073904 164.1
[M+NH4]+ 360.115003 173.4
[M+K]+ 381.044338 165.2
[M+H-H2O]+ 325.078440 162.9
[M+HCOO]- 387.079381 181.5
[M+CH3COO]- 401.095031 197.6
[M+Na-2H]- 363.055846 171.5
[M]+ 342.08063142 165.8
[M]- 342.08172858 165.8
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