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

1849
Patents

317.16272 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.