CID 169502241

4-carboxynevirapine-glucuronide

Structural Information

Molecular Formula
C21H20N4O9
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C21H20N4O9/c26-12-13(27)15(19(30)31)33-21(14(12)28)34-20(32)9-5-7-23-17-11(9)24-18(29)10-2-1-6-22-16(10)25(17)8-3-4-8/h1-2,5-8,12-15,21,26-28H,3-4H2,(H,24,29)(H,30,31)
InChIKey
YKOXDTWOCPFCKP-UHFFFAOYSA-N
Compound name
6-(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-7-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.12302 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.13030 212.5
[M+Na]+ 495.11224 221.9
[M+NH4]+ 490.15684 214.1
[M+K]+ 511.08618 222.7
[M-H]- 471.11574 218.8
[M+Na-2H]- 493.09769 213.0
[M]+ 472.12247 216.1
[M]- 472.12357 216.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.