PubChemLite - Chembl1096321 (C40H38BrFN8O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Br)N(C3=O)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F

InChI

InChI=1S/C40H38BrFN8O7/c1-55-32-13-21(14-33(56-2)36(32)57-3)12-22-18-44-40(46-37(22)43)45-34-25-15-23(41)4-7-29(25)50(38(34)52)20-47-8-10-48(11-9-47)31-17-30-26(16-28(31)42)35(51)27(39(53)54)19-49(30)24-5-6-24/h4,7,13-19,24H,5-6,8-12,20H2,1-3H3,(H,53,54)(H2,43,44,46)/b45-34-

InChIKey

MZMJJGBTJYJWIL-MBLPBCRHSA-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-cyclopropyl-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]+	841.21034	289.4
[M+Na]+	863.19228	295.5
[M-H]-	839.19578	300.6
[M+NH4]+	858.23688	277.3
[M+K]+	879.16622	282.2
[M+H-H2O]+	823.20032	281.9
[M+HCOO]-	885.20126	292.9
[M+CH3COO]-	899.21691	289.6
[M+Na-2H]-	861.17773	257.7
[M]+	840.20251	269.9
[M]-	840.20361	269.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.21034

289.4

[M+Na]+

863.19228

295.5

[M-H]-

839.19578

300.6

[M+NH4]+

858.23688

277.3

[M+K]+

879.16622

282.2

[M+H-H2O]+

823.20032

281.9

[M+HCOO]-

885.20126

292.9

[M+CH3COO]-

899.21691

289.6

[M+Na-2H]-

861.17773

257.7

[M]+

840.20251

269.9

[M]-

840.20361

269.9

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

Chembl1096321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe