CID 104824

Zenidolol

Structural Information

Molecular Formula
C17H27NO2
SMILES
CC1=C2CCCC2=C(C=C1)OC[C@@H]([C@@H](C)NC(C)C)O
InChI
InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m1/s1
InChIKey
VFIDUCMKNJIJTO-CJNGLKHVSA-N
Compound name
(2R,3R)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

870
References

1399
Patents

277.2042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.21148 170.5
[M+Na]+ 300.19342 174.2
[M-H]- 276.19692 172.8
[M+NH4]+ 295.23802 188.4
[M+K]+ 316.16736 171.6
[M+H-H2O]+ 260.20146 164.3
[M+HCOO]- 322.20240 188.3
[M+CH3COO]- 336.21805 204.4
[M+Na-2H]- 298.17887 169.0
[M]+ 277.20365 170.4
[M]- 277.20475 170.4
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