CID 60789

Arbutamine

Structural Information

Molecular Formula

C₁₈H₂₃NO₄

SMILES

C1=CC(=CC=C1CCCCNC[C@@H](C2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

InChIKey

IIRWWTKISYTTBL-SFHVURJKSA-N

Compound name

4-[(1R)-1-hydroxy-2-[4-(4-hydroxyphenyl)butylamino]ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 56
References: 1805
Patents: 317.16272 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	318.17000	175.0
[M+Na]+	340.15194	179.2
[M-H]-	316.15544	176.0
[M+NH4]+	335.19654	186.2
[M+K]+	356.12588	174.1
[M+H-H2O]+	300.15998	167.3
[M+HCOO]-	362.16092	192.7
[M+CH3COO]-	376.17657	202.3
[M+Na-2H]-	338.13739	176.2
[M]+	317.16217	173.6
[M]-	317.16327	173.6

Literature stripe

literature stripe

Patent stripe

patents stripe