CID 5747294

5-(3-tert-butylamino-2-hydroxypropoxy)-4-methyl-7-methoxypyrido(3,4-b)indole chlorhydrate

Structural Information

Molecular Formula
C20H27N3O3
SMILES
CC1=NC=C2C(=C1OCC(CNC(C)(C)C)O)C3=C(N2)C=CC(=C3)OC
InChI
InChI=1S/C20H27N3O3/c1-12-19(26-11-13(24)9-22-20(2,3)4)18-15-8-14(25-5)6-7-16(15)23-17(18)10-21-12/h6-8,10,13,22-24H,9,11H2,1-5H3
InChIKey
ZMSNUICBQQCDCA-UHFFFAOYSA-N
Compound name
1-(tert-butylamino)-3-[(6-methoxy-3-methyl-9H-pyrido[3,4-b]indol-4-yl)oxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.20523 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.21251 189.3
[M+Na]+ 380.19445 197.0
[M-H]- 356.19795 190.1
[M+NH4]+ 375.23905 202.4
[M+K]+ 396.16839 192.2
[M+H-H2O]+ 340.20249 181.8
[M+HCOO]- 402.20343 205.1
[M+CH3COO]- 416.21908 216.1
[M+Na-2H]- 378.17990 193.0
[M]+ 357.20468 194.1
[M]- 357.20578 194.1
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.