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

609
Patents

325.2042 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.211476 178.8
[M+Na]+ 348.193418 181.6
[M-H]- 324.196924 183.4
[M+NH4]+ 343.238023 192.3
[M+K]+ 364.167358 176.7
[M+H-H2O]+ 308.201460 170.0
[M+HCOO]- 370.202401 196.5
[M+CH3COO]- 384.218051 211.0
[M+Na-2H]- 346.178866 181.7
[M]+ 325.20365142 176.5
[M]- 325.20474858 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

literature stripe

Patent stripe

patents stripe