CID 13498308

4'-(3-(tert-butylamino)-2-hydroxypropoxy)-3'-(propoxymethyl)acetophenone fumarate (2:1)

Structural Information

Molecular Formula
C19H31NO4
SMILES
CCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C19H31NO4/c1-6-9-23-12-16-10-15(14(2)21)7-8-18(16)24-13-17(22)11-20-19(3,4)5/h7-8,10,17,20,22H,6,9,11-13H2,1-5H3
InChIKey
QWMZTQPRVMTUGU-UHFFFAOYSA-N
Compound name
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2253 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.23258 184.8
[M+Na]+ 360.21452 188.4
[M-H]- 336.21802 186.2
[M+NH4]+ 355.25912 197.7
[M+K]+ 376.18846 186.5
[M+H-H2O]+ 320.22256 177.7
[M+HCOO]- 382.22350 203.0
[M+CH3COO]- 396.23915 214.9
[M+Na-2H]- 358.19997 184.7
[M]+ 337.22475 189.7
[M]- 337.22585 189.7
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.