4-carboxynevirapine-glucuronide (C21H20N4O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	473.130296	211.5
[M+Na]+	495.112238	217.7
[M-H]-	471.115744	214.0
[M+NH4]+	490.156843	207.1
[M+K]+	511.086178	218.1
[M+H-H2O]+	455.120280	201.8
[M+HCOO]-	517.121221	214.1
[M+CH3COO]-	531.136871	215.3
[M+Na-2H]-	493.097686	209.5
[M]+	472.12247142	210.1
[M]-	472.12356858	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.130296

211.5

[M+Na]+

495.112238

217.7

[M-H]-

471.115744

214.0

[M+NH4]+

490.156843

207.1

[M+K]+

511.086178

218.1

[M+H-H2O]+

455.120280

201.8

[M+HCOO]-

517.121221

214.1

[M+CH3COO]-

531.136871

215.3

[M+Na-2H]-

493.097686

209.5

[M]+

472.12247142

210.1

[M]-

472.12356858

210.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-carboxynevirapine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe