CID 25197806

1-tert-butyl-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1h-isoquinolin-2-yl]-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C31H35N3O6
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCC4=C(C3CC5=CC=C(C=C5)OC)CCCC4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C31H35N3O6/c1-31(2,3)33-18-24(30(36)37)29(35)23-16-28(34(38)39)27(17-26(23)33)32-14-13-20-7-5-6-8-22(20)25(32)15-19-9-11-21(40-4)12-10-19/h9-12,16-18,25H,5-8,13-15H2,1-4H3,(H,36,37)
InChIKey
CQPOVJRYGBQRSY-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

545.25256 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.25984 234.1
[M+Na]+ 568.24178 235.6
[M-H]- 544.24528 240.0
[M+NH4]+ 563.28638 235.4
[M+K]+ 584.21572 226.6
[M+H-H2O]+ 528.24982 225.6
[M+HCOO]- 590.25076 241.4
[M+CH3COO]- 604.26641 247.2
[M+Na-2H]- 566.22723 235.3
[M]+ 545.25201 231.1
[M]- 545.25311 231.1
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

No patent data available for this compound.