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 183.6
[M+Na]+ 383.12136 187.9
[M-H]- 359.12486 188.5
[M+NH4]+ 378.16596 190.9
[M+K]+ 399.09530 185.0
[M+H-H2O]+ 343.12940 174.9
[M+HCOO]- 405.13034 198.1
[M+CH3COO]- 419.14599 213.9
[M+Na-2H]- 381.10681 182.8
[M]+ 360.13159 178.1
[M]- 360.13269 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.