CID 25197805

1-tert-butyl-7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1h-isoquinolin-2-yl]-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C28H32N4O6
SMILES
CC(C)(C)NC(=O)C1C2=CC=CC=C2CCN1C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C28H32N4O6/c1-27(2,3)29-25(34)23-17-10-8-7-9-16(17)11-12-30(23)21-14-20-18(13-22(21)32(37)38)24(33)19(26(35)36)15-31(20)28(4,5)6/h7-10,13-15,23H,11-12H2,1-6H3,(H,29,34)(H,35,36)
InChIKey
ZBCAABWKPDLUHX-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-[1-(tert-butylcarbamoyl)-3,4-dihydro-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

520.2322 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.23948 223.3
[M+Na]+ 543.22142 226.1
[M-H]- 519.22492 227.3
[M+NH4]+ 538.26602 226.3
[M+K]+ 559.19536 218.6
[M+H-H2O]+ 503.22946 217.9
[M+HCOO]- 565.23040 232.4
[M+CH3COO]- 579.24605 244.2
[M+Na-2H]- 541.20687 228.5
[M]+ 520.23165 222.2
[M]- 520.23275 222.2
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.