PubChemLite - Nebivolol o-?-d-glucuronide (C28H33F2NO10)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)OC5C(C(C(C(O5)C(=O)O)O)O)O)O

InChI

InChI=1S/C28H33F2NO10/c29-15-3-7-18-13(9-15)1-5-20(38-18)17(32)11-31-12-22(21-6-2-14-10-16(30)4-8-19(14)39-21)40-28-25(35)23(33)24(34)26(41-28)27(36)37/h3-4,7-10,17,20-26,28,31-35H,1-2,5-6,11-12H2,(H,36,37)

InChIKey

UCVWRMDTTYGOAE-UHFFFAOYSA-N

Compound name

6-[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethoxy]-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]+	582.21458	234.6
[M+Na]+	604.19652	233.5
[M-H]-	580.20002	236.6
[M+NH4]+	599.24112	230.8
[M+K]+	620.17046	235.0
[M+H-H2O]+	564.20456	222.7
[M+HCOO]-	626.20550	231.5
[M+CH3COO]-	640.22115	256.0
[M+Na-2H]-	602.18197	229.2
[M]+	581.20675	229.4
[M]-	581.20785	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.21458

234.6

[M+Na]+

604.19652

233.5

[M-H]-

580.20002

236.6

[M+NH4]+

599.24112

230.8

[M+K]+

620.17046

235.0

[M+H-H2O]+

564.20456

222.7

[M+HCOO]-

626.20550

231.5

[M+CH3COO]-

640.22115

256.0

[M+Na-2H]-

602.18197

229.2

[M]+

581.20675

229.4

[M]-

581.20785

229.4

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

Nebivolol o-?-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe