CID 5311452

Sr59230a

Structural Information

Molecular Formula
C21H27NO2
SMILES
CCC1=CC=CC=C1OC[C@H](CN[C@H]2CCCC3=CC=CC=C23)O
InChI
InChI=1S/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3/t18-,20-/m0/s1
InChIKey
VFDHMSXXELYMRW-ICSRJNTNSA-N
Compound name
(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

164
References

608
Patents

325.2042 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21148 178.8
[M+Na]+ 348.19342 181.6
[M-H]- 324.19692 183.4
[M+NH4]+ 343.23802 192.3
[M+K]+ 364.16736 176.7
[M+H-H2O]+ 308.20146 170.0
[M+HCOO]- 370.20240 196.5
[M+CH3COO]- 384.21805 211.0
[M+Na-2H]- 346.17887 181.7
[M]+ 325.20365 176.5
[M]- 325.20475 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.