PubChemLite - Chembl1095654 (C34H36ClN7O4)

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=C(C=C6)Cl

InChI

InChI=1S/C34H36ClN7O4/c1-21-5-10-27-26(15-21)30(33(43)42(27)20-40-11-13-41(14-12-40)25-8-6-24(35)7-9-25)38-34-37-19-23(32(36)39-34)16-22-17-28(44-2)31(46-4)29(18-22)45-3/h5-10,15,17-19H,11-14,16,20H2,1-4H3,(H2,36,37,39)/b38-30-

InChIKey

PZQYACDUGYCSCH-ZREQDNEKSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-methylindol-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]+	642.25898	260.9
[M+Na]+	664.24092	267.0
[M-H]-	640.24442	271.3
[M+NH4]+	659.28552	257.6
[M+K]+	680.21486	258.7
[M+H-H2O]+	624.24896	244.1
[M+HCOO]-	686.24990	268.1
[M+CH3COO]-	700.26555	263.9
[M+Na-2H]-	662.22637	254.3
[M]+	641.25115	264.6
[M]-	641.25225	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.25898

260.9

[M+Na]+

664.24092

267.0

[M-H]-

640.24442

271.3

[M+NH4]+

659.28552

257.6

[M+K]+

680.21486

258.7

[M+H-H2O]+

624.24896

244.1

[M+HCOO]-

686.24990

268.1

[M+CH3COO]-

700.26555

263.9

[M+Na-2H]-

662.22637

254.3

[M]+

641.25115

264.6

[M]-

641.25225

264.6

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

Chembl1095654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe