CID 40699

53251-86-8

Structural Information

Molecular Formula
C19H31NO4
SMILES
CCOC(=O)C1=C(C=CC(=C1OCC(CNC(C)C)O)C(C)C)C
InChI
InChI=1S/C19H31NO4/c1-7-23-19(22)17-14(6)8-9-16(12(2)3)18(17)24-11-15(21)10-20-13(4)5/h8-9,12-13,15,20-21H,7,10-11H2,1-6H3
InChIKey
XZLBXQZCBMFFQT-UHFFFAOYSA-N
Compound name
ethyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2253 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.23258 185.0
[M+Na]+ 360.21452 188.6
[M-H]- 336.21802 186.6
[M+NH4]+ 355.25912 197.9
[M+K]+ 376.18846 187.3
[M+H-H2O]+ 320.22256 177.8
[M+HCOO]- 382.22350 202.7
[M+CH3COO]- 396.23915 217.6
[M+Na-2H]- 358.19997 180.7
[M]+ 337.22475 189.5
[M]- 337.22585 189.5
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.