CID 44137881

N-benzyl (-)-nebivolol

Structural Information

Molecular Formula
C29H31F2NO4
SMILES
C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CN(CC3=CC=CC=C3)C[C@@H]([C@@H]4CCC5=C(O4)C=CC(=C5)F)O)O
InChI
InChI=1S/C29H31F2NO4/c30-22-8-12-26-20(14-22)6-10-28(35-26)24(33)17-32(16-19-4-2-1-3-5-19)18-25(34)29-11-7-21-15-23(31)9-13-27(21)36-29/h1-5,8-9,12-15,24-25,28-29,33-34H,6-7,10-11,16-18H2/t24-,25-,28-,29+/m0/s1
InChIKey
STEPXTPIBUXRLE-YFVZOPNBSA-N
Compound name
(1S)-2-[benzyl-[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

495.2221 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.22938 223.6
[M+Na]+ 518.21132 234.2
[M+NH4]+ 513.25592 229.2
[M+K]+ 534.18526 226.8
[M-H]- 494.21482 229.8
[M+Na-2H]- 516.19677 226.5
[M]+ 495.22155 226.7
[M]- 495.22265 226.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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