CID 65760

Benaxibine

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

2
Annotation Hits: 19
References: 72
Patents: 269.08994 Da
Monoisotopic Mass: -0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.097216	157.7
[M+Na]+	292.079158	162.7
[M-H]-	268.082664	159.9
[M+NH4]+	287.123763	169.5
[M+K]+	308.053098	161.0
[M+H-H2O]+	252.087200	151.0
[M+HCOO]-	314.088141	172.8
[M+CH3COO]-	328.103791	191.2
[M+Na-2H]-	290.064606	159.5
[M]+	269.08939142	153.5
[M]-	269.09048858	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe