CID 13498293

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

Structural Information

Molecular Formula
C21H35NO4
SMILES
CCCCCOCC1=C(C=CC(=C1)C(=O)C)OCC(CNC(C)(C)C)O
InChI
InChI=1S/C21H35NO4/c1-6-7-8-11-25-14-18-12-17(16(2)23)9-10-20(18)26-15-19(24)13-22-21(3,4)5/h9-10,12,19,22,24H,6-8,11,13-15H2,1-5H3
InChIKey
BEIDFQPYMHGNQD-UHFFFAOYSA-N
Compound name
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(pentoxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.25662 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.26390 193.9
[M+Na]+ 388.24584 196.6
[M-H]- 364.24934 194.9
[M+NH4]+ 383.29044 205.7
[M+K]+ 404.21978 194.2
[M+H-H2O]+ 348.25388 186.4
[M+HCOO]- 410.25482 211.4
[M+CH3COO]- 424.27047 220.8
[M+Na-2H]- 386.23129 192.8
[M]+ 365.25607 199.5
[M]- 365.25717 199.5
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.