PubChemLite - Nsc728586 (C35H36F3N7O4)

Structural Information

Molecular Formula

SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)CN5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F

InChI

InChI=1S/C35H36F3N7O4/c1-21-8-9-27-26(14-21)30(33(46)45(27)20-43-10-12-44(13-11-43)25-7-5-6-24(18-25)35(36,37)38)41-34-40-19-23(32(39)42-34)15-22-16-28(47-2)31(49-4)29(17-22)48-3/h5-9,14,16-19H,10-13,15,20H2,1-4H3,(H2,39,40,42)/b41-30-

InChIKey

USDOZXLFCWPIIE-CTYAKMLPSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]indol-2-one

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]+	676.28538	270.5
[M+Na]+	698.26732	276.1
[M-H]-	674.27082	277.6
[M+NH4]+	693.31192	265.0
[M+K]+	714.24126	267.4
[M+H-H2O]+	658.27536	251.8
[M+HCOO]-	720.27630	277.0
[M+CH3COO]-	734.29195	271.8
[M+Na-2H]-	696.25277	263.6
[M]+	675.27755	268.9
[M]-	675.27865	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.28538

270.5

[M+Na]+

698.26732

276.1

[M-H]-

674.27082

277.6

[M+NH4]+

693.31192

265.0

[M+K]+

714.24126

267.4

[M+H-H2O]+

658.27536

251.8

[M+HCOO]-

720.27630

277.0

[M+CH3COO]-

734.29195

271.8

[M+Na-2H]-

696.25277

263.6

[M]+

675.27755

268.9

[M]-

675.27865

268.9

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

Nsc728586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe