PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-1,3-dihydro-5-methyl-1-[(4-phenyl-1-piperazinyl)methyl]- (C31H32ClN7O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=O)C2NC3=NC=C(C(=N3)N)CC4=CC=C(C=C4)Cl)CN5CCN(CC5)C6=CC=CC=C6

InChI

InChI=1S/C31H32ClN7O/c1-21-7-12-27-26(17-21)28(35-31-34-19-23(29(33)36-31)18-22-8-10-24(32)11-9-22)30(40)39(27)20-37-13-15-38(16-14-37)25-5-3-2-4-6-25/h2-12,17,19,28H,13-16,18,20H2,1H3,(H3,33,34,35,36)

InChIKey

HIXHCDBVLBZEPK-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-1-[(4-phenylpiperazin-1-yl)methyl]-3H-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]+	554.24294	237.4
[M+Na]+	576.22488	243.0
[M-H]-	552.22838	245.9
[M+NH4]+	571.26948	236.8
[M+K]+	592.19882	231.9
[M+H-H2O]+	536.23292	221.1
[M+HCOO]-	598.23386	244.0
[M+CH3COO]-	612.24951	240.9
[M+Na-2H]-	574.21033	233.6
[M]+	553.23511	234.4
[M]-	553.23621	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.24294

237.4

[M+Na]+

576.22488

243.0

[M-H]-

552.22838

245.9

[M+NH4]+

571.26948

236.8

[M+K]+

592.19882

231.9

[M+H-H2O]+

536.23292

221.1

[M+HCOO]-

598.23386

244.0

[M+CH3COO]-

612.24951

240.9

[M+Na-2H]-

574.21033

233.6

[M]+

553.23511

234.4

[M]-

553.23621

234.4

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

2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-1,3-dihydro-5-methyl-1-[(4-phenyl-1-piperazinyl)methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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