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]+ 361.13942 184.8
[M+Na]+ 383.12136 194.2
[M+NH4]+ 378.16596 189.0
[M+K]+ 399.09530 191.4
[M-H]- 359.12486 189.5
[M+Na-2H]- 381.10681 188.2
[M]+ 360.13159 186.9
[M]- 360.13269 186.9
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.