CID 177546093

Benzotriazole glucuronideglycine conjugation

Structural Information

Molecular Formula
C14H16N4O7
SMILES
C1=CC2=NN(N=C2C=C1)C3C(C(C(C(O3)C(=O)NCC(=O)O)O)O)O
InChI
InChI=1S/C14H16N4O7/c19-8(20)5-15-13(24)12-10(22)9(21)11(23)14(25-12)18-16-6-3-1-2-4-7(6)17-18/h1-4,9-12,14,21-23H,5H2,(H,15,24)(H,19,20)
InChIKey
ODDTXCUGSDRZLT-UHFFFAOYSA-N
Compound name
2-[[6-(benzotriazol-2-yl)-3,4,5-trihydroxyoxane-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

352.1019 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.109176 176.0
[M+Na]+ 375.091118 182.3
[M-H]- 351.094624 176.1
[M+NH4]+ 370.135723 183.0
[M+K]+ 391.065058 180.3
[M+H-H2O]+ 335.099160 167.8
[M+HCOO]- 397.100101 187.6
[M+CH3COO]- 411.115751 206.9
[M+Na-2H]- 373.076566 176.8
[M]+ 352.10135142 175.4
[M]- 352.10244858 175.4
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.