CID 163203538

Dibutepinephrine

Structural Information

Molecular Formula
C17H25NO5
SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)[C@H](CNC)O)OC(=O)C(C)C
InChI
InChI=1S/C17H25NO5/c1-10(2)16(20)22-14-7-6-12(13(19)9-18-5)8-15(14)23-17(21)11(3)4/h6-8,10-11,13,18-19H,9H2,1-5H3/t13-/m0/s1
InChIKey
XUROVJXCRSDXKR-ZDUSSCGKSA-N
Compound name
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.17328 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.180556 177.5
[M+Na]+ 346.162498 181.0
[M-H]- 322.166004 179.2
[M+NH4]+ 341.207103 190.5
[M+K]+ 362.136438 180.8
[M+H-H2O]+ 306.170540 170.5
[M+HCOO]- 368.171481 195.4
[M+CH3COO]- 382.187131 212.1
[M+Na-2H]- 344.147946 174.0
[M]+ 323.17273142 180.9
[M]- 323.17382858 180.9
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.