CID 5311064

Denopamine

Structural Information

Molecular Formula
C18H23NO4
SMILES
COC1=C(C=C(C=C1)CCNC[C@@H](C2=CC=C(C=C2)O)O)OC
InChI
InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
InChIKey
VHSBBVZJABQOSG-INIZCTEOSA-N
Compound name
4-[(1R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

123
References

2011
Patents

317.16272 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17000 175.0
[M+Na]+ 340.15194 180.1
[M-H]- 316.15544 178.8
[M+NH4]+ 335.19654 187.7
[M+K]+ 356.12588 176.6
[M+H-H2O]+ 300.15998 166.7
[M+HCOO]- 362.16092 195.7
[M+CH3COO]- 376.17657 206.7
[M+Na-2H]- 338.13739 177.0
[M]+ 317.16217 177.3
[M]- 317.16327 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe