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]+ 353.10918 176.0
[M+Na]+ 375.09112 182.3
[M-H]- 351.09462 176.1
[M+NH4]+ 370.13572 183.0
[M+K]+ 391.06506 180.3
[M+H-H2O]+ 335.09916 167.8
[M+HCOO]- 397.10010 187.6
[M+CH3COO]- 411.11575 206.9
[M+Na-2H]- 373.07657 176.8
[M]+ 352.10135 175.4
[M]- 352.10245 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.