PubChemLite - Chembl445173 (C30H27FN4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1C2=CC=CC=C2CCN1C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)F)[N+](=O)[O-]

InChI

InChI=1S/C30H27FN4O6/c1-30(2,3)32-28(37)26-20-7-5-4-6-17(20)12-13-33(26)24-15-23-21(14-25(24)35(40)41)27(36)22(29(38)39)16-34(23)19-10-8-18(31)9-11-19/h4-11,14-16,26H,12-13H2,1-3H3,(H,32,37)(H,38,39)

InChIKey

HECVFHHCIUOYNZ-UHFFFAOYSA-N

Compound name

7-[1-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-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]+	559.19875	231.3
[M+Na]+	581.18069	234.2
[M-H]-	557.18419	236.9
[M+NH4]+	576.22529	231.7
[M+K]+	597.15463	225.1
[M+H-H2O]+	541.18873	222.2
[M+HCOO]-	603.18967	241.0
[M+CH3COO]-	617.20532	250.6
[M+Na-2H]-	579.16614	234.5
[M]+	558.19092	228.0
[M]-	558.19202	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.19875

231.3

[M+Na]+

581.18069

234.2

[M-H]-

557.18419

236.9

[M+NH4]+

576.22529

231.7

[M+K]+

597.15463

225.1

[M+H-H2O]+

541.18873

222.2

[M+HCOO]-

603.18967

241.0

[M+CH3COO]-

617.20532

250.6

[M+Na-2H]-

579.16614

234.5

[M]+

558.19092

228.0

[M]-

558.19202

228.0

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

Chembl445173

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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