CID 128719

Benzidine n-glucuronide

Structural Information

Molecular Formula
C18H20N2O6
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N
InChI
InChI=1S/C18H20N2O6/c19-11-5-1-9(2-6-11)10-3-7-12(8-4-10)20-17-15(23)13(21)14(22)16(26-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)/t13-,14-,15+,16-,17+/m0/s1
InChIKey
DWBONMREIKATNQ-ZOFXXKQRSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[4-(4-aminophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

360.13214 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.139416 183.6
[M+Na]+ 383.121358 187.9
[M-H]- 359.124864 188.5
[M+NH4]+ 378.165963 190.9
[M+K]+ 399.095298 185.0
[M+H-H2O]+ 343.129400 174.9
[M+HCOO]- 405.130341 198.1
[M+CH3COO]- 419.145991 213.9
[M+Na-2H]- 381.106806 182.8
[M]+ 360.13159142 178.1
[M]- 360.13268858 178.1
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

No patent data available for this compound.