CID 25197400

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

Structural Information

Molecular Formula
C27H28N4O6
SMILES
CC(C)(C)NC(=O)C1C2=CC=CC=C2CCN1C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)[N+](=O)[O-]
InChI
InChI=1S/C27H28N4O6/c1-27(2,3)28-25(33)23-17-7-5-4-6-15(17)10-11-29(23)21-13-20-18(12-22(21)31(36)37)24(32)19(26(34)35)14-30(20)16-8-9-16/h4-7,12-14,16,23H,8-11H2,1-3H3,(H,28,33)(H,34,35)
InChIKey
DKHIDXJJTXQKRH-UHFFFAOYSA-N
Compound name
7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

504.2009 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.20818 213.9
[M+Na]+ 527.19012 218.4
[M-H]- 503.19362 220.7
[M+NH4]+ 522.23472 213.0
[M+K]+ 543.16406 208.3
[M+H-H2O]+ 487.19816 208.8
[M+HCOO]- 549.19910 225.5
[M+CH3COO]- 563.21475 241.0
[M+Na-2H]- 525.17557 217.8
[M]+ 504.20035 214.1
[M]- 504.20145 214.1
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.