CID 13498313

Acetophenone, 3'-(butoxymethyl)-4'-(3-(tert-butylamino)-2-hydroxypropoxy)-, fumarate (2:1)

Structural Information

Molecular Formula
C20H33NO4
SMILES
CCCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C20H33NO4/c1-6-7-10-24-13-17-11-16(15(2)22)8-9-19(17)25-14-18(23)12-21-20(3,4)5/h8-9,11,18,21,23H,6-7,10,12-14H2,1-5H3
InChIKey
MMGFZBFHSCZNKX-UHFFFAOYSA-N
Compound name
1-[3-(butoxymethyl)-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.24097 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.24825 189.4
[M+Na]+ 374.23019 192.5
[M-H]- 350.23369 190.5
[M+NH4]+ 369.27479 201.7
[M+K]+ 390.20413 190.4
[M+H-H2O]+ 334.23823 182.1
[M+HCOO]- 396.23917 207.2
[M+CH3COO]- 410.25482 217.8
[M+Na-2H]- 372.21564 188.7
[M]+ 351.24042 194.6
[M]- 351.24152 194.6
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.