CID 68698

52223-83-3

Structural Information

Molecular Formula
C20H31NO5
SMILES
CC(C)C(=O)OC1=CC(=CC(=C1)C(CNC(C)(C)C)O)OC(=O)C(C)C
InChI
InChI=1S/C20H31NO5/c1-12(2)18(23)25-15-8-14(17(22)11-21-20(5,6)7)9-16(10-15)26-19(24)13(3)4/h8-10,12-13,17,21-22H,11H2,1-7H3
InChIKey
WKHOPHIMYDJVSA-UHFFFAOYSA-N
Compound name
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3115
Patents

365.2202 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.22748 188.9
[M+Na]+ 388.20942 191.7
[M-H]- 364.21292 190.5
[M+NH4]+ 383.25402 200.5
[M+K]+ 404.18336 191.6
[M+H-H2O]+ 348.21746 182.3
[M+HCOO]- 410.21840 204.4
[M+CH3COO]- 424.23405 220.6
[M+Na-2H]- 386.19487 185.2
[M]+ 365.21965 193.0
[M]- 365.22075 193.0
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