CID 3053667

4-((6-hydroxy-2,3,4,9-tetrahydro-1h-pyrido(3,4-b)indol-1-yl)methyl)-1,2-benzenediol hcl

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1CNC(C2=C1C3=C(N2)C=CC(=C3)O)CC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C18H18N2O3/c21-11-2-3-14-13(9-11)12-5-6-19-15(18(12)20-14)7-10-1-4-16(22)17(23)8-10/h1-4,8-9,15,19-23H,5-7H2
InChIKey
PRDNXRDCGFGZEF-UHFFFAOYSA-N
Compound name
4-[(6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13174 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 171.1
[M+Na]+ 333.120958 179.6
[M-H]- 309.124464 171.4
[M+NH4]+ 328.165563 183.9
[M+K]+ 349.094898 171.4
[M+H-H2O]+ 293.129000 163.9
[M+HCOO]- 355.129941 183.3
[M+CH3COO]- 369.145591 180.0
[M+Na-2H]- 331.106406 173.9
[M]+ 310.13119142 167.0
[M]- 310.13228858 167.0
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.