PubChemLite - Chembl5277186 (C39H39FN8O7)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=CC=CC=C5/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/C39H39FN8O7/c1-5-46-20-26(38(51)52)34(49)25-17-27(40)30(18-29(25)46)47-12-10-45(11-13-47)21-48-28-9-7-6-8-24(28)33(37(48)50)43-39-42-19-23(36(41)44-39)14-22-15-31(53-2)35(55-4)32(16-22)54-3/h6-9,15-20H,5,10-14,21H2,1-4H3,(H,51,52)(H2,41,42,44)/b43-33-

InChIKey

YAGXXYGHXXTIEK-WQPPNGNMSA-N

Compound name

7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-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]+	751.29988	281.8
[M+Na]+	773.28182	286.0
[M-H]-	749.28532	290.2
[M+NH4]+	768.32642	271.7
[M+K]+	789.25576	279.3
[M+H-H2O]+	733.28986	264.2
[M+HCOO]-	795.29080	286.5
[M+CH3COO]-	809.30645	281.6
[M+Na-2H]-	771.26727	259.1
[M]+	750.29205	284.2
[M]-	750.29315	284.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.29988

281.8

[M+Na]+

773.28182

286.0

[M-H]-

749.28532

290.2

[M+NH4]+

768.32642

271.7

[M+K]+

789.25576

279.3

[M+H-H2O]+

733.28986

264.2

[M+HCOO]-

795.29080

286.5

[M+CH3COO]-

809.30645

281.6

[M+Na-2H]-

771.26727

259.1

[M]+

750.29205

284.2

[M]-

750.29315

284.2

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

Chembl5277186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe