CID 36811

Dobutamine

Structural Information

Molecular Formula

C₁₈H₂₃NO₃

SMILES

CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

InChIKey

JRWZLRBJNMZMFE-UHFFFAOYSA-N

Compound name

4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 6552
References: 27145
Patents: 301.1678 Da
Monoisotopic Mass: 3.4
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]+	302.17508	172.3
[M+Na]+	324.15702	177.1
[M-H]-	300.16052	174.8
[M+NH4]+	319.20162	185.0
[M+K]+	340.13096	172.1
[M+H-H2O]+	284.16506	164.7
[M+HCOO]-	346.16600	191.3
[M+CH3COO]-	360.18165	202.3
[M+Na-2H]-	322.14247	173.8
[M]+	301.16725	171.3
[M]-	301.16835	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe