CID 25197401

1-cyclopropyl-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
C30H31N3O6
SMILES
COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)[N+](=O)[O-]
InChI
InChI=1S/C30H31N3O6/c1-39-21-10-6-18(7-11-21)14-25-22-5-3-2-4-19(22)12-13-31(25)27-16-26-23(15-28(27)33(37)38)29(34)24(30(35)36)17-32(26)20-8-9-20/h6-7,10-11,15-17,20,25H,2-5,8-9,12-14H2,1H3,(H,35,36)
InChIKey
MLEXCHWQAQNKFJ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-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

529.2213 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.22858 223.4
[M+Na]+ 552.21052 226.6
[M-H]- 528.21402 231.7
[M+NH4]+ 547.25512 220.8
[M+K]+ 568.18446 215.9
[M+H-H2O]+ 512.21856 215.3
[M+HCOO]- 574.21950 233.2
[M+CH3COO]- 588.23515 243.9
[M+Na-2H]- 550.19597 223.4
[M]+ 529.22075 221.4
[M]- 529.22185 221.4
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.