CID 13498302

104450-32-0

Structural Information

Molecular Formula
C17H27NO4
SMILES
CC(=O)C1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)COC
InChI
InChI=1S/C17H27NO4/c1-12(19)13-6-7-16(14(8-13)10-21-5)22-11-15(20)9-18-17(2,3)4/h6-8,15,18,20H,9-11H2,1-5H3
InChIKey
PPUBYGDIRMVODC-UHFFFAOYSA-N
Compound name
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(methoxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.194 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 175.6
[M+Na]+ 332.18322 180.1
[M-H]- 308.18672 177.4
[M+NH4]+ 327.22782 189.7
[M+K]+ 348.15716 178.6
[M+H-H2O]+ 292.19126 169.0
[M+HCOO]- 354.19220 194.5
[M+CH3COO]- 368.20785 208.9
[M+Na-2H]- 330.16867 176.6
[M]+ 309.19345 179.8
[M]- 309.19455 179.8
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.