CID 39147

Nadolol

Structural Information

Molecular Formula
C17H27NO4
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O
InChI
InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
InChIKey
VWPOSFSPZNDTMJ-UCWKZMIHSA-N
Compound name
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1112
References

36323
Patents

309.194 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 174.1
[M+Na]+ 332.18322 177.8
[M-H]- 308.18672 173.7
[M+NH4]+ 327.22782 187.8
[M+K]+ 348.15716 174.7
[M+H-H2O]+ 292.19126 168.2
[M+HCOO]- 354.19220 187.5
[M+CH3COO]- 368.20785 203.9
[M+Na-2H]- 330.16867 176.2
[M]+ 309.19345 172.3
[M]- 309.19455 172.3
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