CID 446958

3-(alpha-d-galactopyranosyloxy)-5-nitrobenzamide

Structural Information

Molecular Formula
C13H16N2O9
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N
InChI
InChI=1S/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1
InChIKey
BYSXBFJVGIOFBO-LNSPPBFMSA-N
Compound name
3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

344.08557 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09285 170.5
[M+Na]+ 367.07479 174.1
[M-H]- 343.07829 172.3
[M+NH4]+ 362.11939 178.0
[M+K]+ 383.04873 169.3
[M+H-H2O]+ 327.08283 167.5
[M+HCOO]- 389.08377 185.5
[M+CH3COO]- 403.09942 200.0
[M+Na-2H]- 365.06024 172.3
[M]+ 344.08502 166.4
[M]- 344.08612 166.4
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