CID 65760

Benaxibine sodium

Structural Information

Molecular Formula
C12H15NO6
SMILES
C1[C@H]([C@@H]([C@H](C(O1)NC2=CC=C(C=C2)C(=O)O)O)O)O
InChI
InChI=1S/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/t8-,9+,10-,11?/m1/s1
InChIKey
HLDUHCYBUVVDOT-GZBOUJLJSA-N
Compound name
4-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

61
Patents

269.08994 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09722 157.7
[M+Na]+ 292.07916 162.7
[M-H]- 268.08266 159.9
[M+NH4]+ 287.12376 169.5
[M+K]+ 308.05310 161.0
[M+H-H2O]+ 252.08720 151.0
[M+HCOO]- 314.08814 172.8
[M+CH3COO]- 328.10379 191.2
[M+Na-2H]- 290.06461 159.5
[M]+ 269.08939 153.5
[M]- 269.09049 153.5
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