CID 25221720

Emixustat

Structural Information

Molecular Formula
C16H25NO2
SMILES
C1CCC(CC1)COC2=CC=CC(=C2)[C@@H](CCN)O
InChI
InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
InChIKey
WJIGGYYSZBWCGC-MRXNPFEDSA-N
Compound name
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

703
Patents

263.18854 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.19582 164.3
[M+Na]+ 286.17776 166.1
[M-H]- 262.18126 167.4
[M+NH4]+ 281.22236 179.0
[M+K]+ 302.15170 162.7
[M+H-H2O]+ 246.18580 156.5
[M+HCOO]- 308.18674 181.9
[M+CH3COO]- 322.20239 196.9
[M+Na-2H]- 284.16321 165.2
[M]+ 263.18799 158.8
[M]- 263.18909 158.8
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