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
5
Annotation Hits

56
References

1859
Patents

317.16272 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.169996 175.0
[M+Na]+ 340.151938 179.2
[M-H]- 316.155444 176.0
[M+NH4]+ 335.196543 186.2
[M+K]+ 356.125878 174.1
[M+H-H2O]+ 300.159980 167.3
[M+HCOO]- 362.160921 192.7
[M+CH3COO]- 376.176571 202.3
[M+Na-2H]- 338.137386 176.2
[M]+ 317.16217142 173.6
[M]- 317.16326858 173.6
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