CID 39468

Levobunolol

Structural Information

Molecular Formula
C17H25NO3
SMILES
CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O
InChI
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
InChIKey
IXHBTMCLRNMKHZ-LBPRGKRZSA-N
Compound name
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

314
References

19923
Patents

291.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 169.9
[M+Na]+ 314.17266 173.9
[M-H]- 290.17616 171.9
[M+NH4]+ 309.21726 185.5
[M+K]+ 330.14660 171.1
[M+H-H2O]+ 274.18070 163.5
[M+HCOO]- 336.18164 186.4
[M+CH3COO]- 350.19729 204.2
[M+Na-2H]- 312.15811 173.4
[M]+ 291.18289 169.1
[M]- 291.18399 169.1
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

patents stripe