PubChemLite - Aromatic ring hydroxynebivolol-glucuronide (C28H33F2NO11)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=C(C=C2OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)F

InChI

InChI=1S/C28H33F2NO11/c29-14-3-6-18-12(7-14)1-4-19(39-18)16(32)10-31-11-17(33)20-5-2-13-8-15(30)22(9-21(13)40-20)41-28-25(36)23(34)24(35)26(42-28)27(37)38/h3,6-9,16-17,19-20,23-26,28,31-36H,1-2,4-5,10-11H2,(H,37,38)

InChIKey

UKIYYSVNSMSXMX-UHFFFAOYSA-N

Compound name

6-[[6-fluoro-2-[2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-7-yl]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]+	598.20943	245.4
[M+Na]+	620.19137	246.8
[M-H]-	596.19487	241.1
[M+NH4]+	615.23597	246.4
[M+K]+	636.16531	245.0
[M+H-H2O]+	580.19941	225.7
[M+HCOO]-	642.20035	248.1
[M+CH3COO]-	656.21600	258.8
[M+Na-2H]-	618.17682	270.1
[M]+	597.20160	260.5
[M]-	597.20270	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.20943

245.4

[M+Na]+

620.19137

246.8

[M-H]-

596.19487

241.1

[M+NH4]+

615.23597

246.4

[M+K]+

636.16531

245.0

[M+H-H2O]+

580.19941

225.7

[M+HCOO]-

642.20035

248.1

[M+CH3COO]-

656.21600

258.8

[M+Na-2H]-

618.17682

270.1

[M]+

597.20160

260.5

[M]-

597.20270

260.5

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

Aromatic ring hydroxynebivolol-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe