CID 198183

Ro4-1398 hydrochloride

Structural Information

Molecular Formula
C24H39NO4
SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1(CCC(C)OC)O)OC)OC
InChI
InChI=1S/C24H39NO4/c1-16(2)11-19-15-25-10-8-18-12-22(28-5)23(29-6)13-20(18)21(25)14-24(19,26)9-7-17(3)27-4/h12-13,16-17,19,21,26H,7-11,14-15H2,1-6H3
InChIKey
NTAWUEYNKCHFAS-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-2-(3-methoxybutyl)-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.2879 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.29518 203.3
[M+Na]+ 428.27712 206.6
[M-H]- 404.28062 203.9
[M+NH4]+ 423.32172 216.3
[M+K]+ 444.25106 203.6
[M+H-H2O]+ 388.28516 195.1
[M+HCOO]- 450.28610 211.9
[M+CH3COO]- 464.30175 228.3
[M+Na-2H]- 426.26257 200.9
[M]+ 405.28735 205.4
[M]- 405.28845 205.4
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.