CID 13498308

Acetophenone, 4'-(3-(tert-butylamino)-2-hydroxypropoxy)-3'-(propoxymethyl)-, 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]+ 338.232576 184.8
[M+Na]+ 360.214518 188.4
[M-H]- 336.218024 186.2
[M+NH4]+ 355.259123 197.7
[M+K]+ 376.188458 186.5
[M+H-H2O]+ 320.222560 177.7
[M+HCOO]- 382.223501 203.0
[M+CH3COO]- 396.239151 214.9
[M+Na-2H]- 358.199966 184.7
[M]+ 337.22475142 189.7
[M]- 337.22584858 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.