PubChemLite - Chembl502999 (C33H30FN3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6=CC=C(C=C6)F)[N+](=O)[O-]

InChI

InChI=1S/C33H30FN3O6/c1-43-24-12-6-20(7-13-24)16-28-25-5-3-2-4-21(25)14-15-35(28)30-18-29-26(17-31(30)37(41)42)32(38)27(33(39)40)19-36(29)23-10-8-22(34)9-11-23/h6-13,17-19,28H,2-5,14-16H2,1H3,(H,39,40)

InChIKey

ONVZWNVAUIFNBI-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	584.21913	241.7
[M+Na]+	606.20107	243.2
[M-H]-	582.20457	248.9
[M+NH4]+	601.24567	240.3
[M+K]+	622.17501	232.7
[M+H-H2O]+	566.20911	229.3
[M+HCOO]-	628.21005	249.3
[M+CH3COO]-	642.22570	253.3
[M+Na-2H]-	604.18652	240.7
[M]+	583.21130	236.3
[M]-	583.21240	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.21913

241.7

[M+Na]+

606.20107

243.2

[M-H]-

582.20457

248.9

[M+NH4]+

601.24567

240.3

[M+K]+

622.17501

232.7

[M+H-H2O]+

566.20911

229.3

[M+HCOO]-

628.21005

249.3

[M+CH3COO]-

642.22570

253.3

[M+Na-2H]-

604.18652

240.7

[M]+

583.21130

236.3

[M]-

583.21240

236.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl502999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe