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
2
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]+ 324.18056 177.5
[M+Na]+ 346.16250 181.0
[M-H]- 322.16600 179.2
[M+NH4]+ 341.20710 190.5
[M+K]+ 362.13644 180.8
[M+H-H2O]+ 306.17054 170.5
[M+HCOO]- 368.17148 195.4
[M+CH3COO]- 382.18713 212.1
[M+Na-2H]- 344.14795 174.0
[M]+ 323.17273 180.9
[M]- 323.17383 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.