PubChemLite - Chembl1096331 (C39H38BrFN8O7)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)Br)/C(=N/C6=NC=C(C(=N6)N)CC7=CC(=C(C(=C7)OC)OC)OC)/C4=O)F)C(=O)O

InChI

InChI=1S/C39H38BrFN8O7/c1-5-47-19-26(38(52)53)34(50)25-16-27(41)30(17-29(25)47)48-10-8-46(9-11-48)20-49-28-7-6-23(40)15-24(28)33(37(49)51)44-39-43-18-22(36(42)45-39)12-21-13-31(54-2)35(56-4)32(14-21)55-3/h6-7,13-19H,5,8-12,20H2,1-4H3,(H,52,53)(H2,42,43,45)/b44-33-

InChIKey

PNAUIEAYTGRDKB-SWYSEXKRSA-N

Compound name

7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-2-oxoindol-1-yl]methyl]piperazin-1-yl]-1-ethyl-6-fluoro-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]+	829.21034	283.7
[M+Na]+	851.19228	288.8
[M-H]-	827.19578	293.7
[M+NH4]+	846.23688	275.5
[M+K]+	867.16622	277.9
[M+H-H2O]+	811.20032	273.8
[M+HCOO]-	873.20126	286.8
[M+CH3COO]-	887.21691	284.7
[M+Na-2H]-	849.17773	269.5
[M]+	828.20251	284.3
[M]-	828.20361	284.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.21034

283.7

[M+Na]+

851.19228

288.8

[M-H]-

827.19578

293.7

[M+NH4]+

846.23688

275.5

[M+K]+

867.16622

277.9

[M+H-H2O]+

811.20032

273.8

[M+HCOO]-

873.20126

286.8

[M+CH3COO]-

887.21691

284.7

[M+Na-2H]-

849.17773

269.5

[M]+

828.20251

284.3

[M]-

828.20361

284.3

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

Chembl1096331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe