CID 169502167

Aromatic ring hydroxynebivolol-glucuronide

Structural Information

Molecular Formula
C28H33F2NO11
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.20215 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.20943 241.3
[M+Na]+ 620.19137 245.2
[M+NH4]+ 615.23597 240.8
[M+K]+ 636.16531 198.6
[M-H]- 596.19487 242.8
[M+Na-2H]- 618.17682 211.6
[M]+ 597.20160 241.3
[M]- 597.20270 241.3
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.