PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-chloro-1-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dihydro- (C30H28Cl3N7O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CN2C3=C(C=C(C=C3)Cl)C(C2=O)NC4=NC=C(C(=N4)N)CC5=CC=C(C=C5)Cl)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C30H28Cl3N7O/c31-21-6-4-19(5-7-21)14-20-17-35-30(37-28(20)34)36-27-25-16-23(33)8-9-26(25)40(29(27)41)18-38-10-12-39(13-11-38)24-3-1-2-22(32)15-24/h1-9,15-17,27H,10-14,18H2,(H3,34,35,36,37)

InChIKey

TXMYFVXHSNYMJH-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-chloro-1-[[4-(3-chlorophenyl)piperazin-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]+	608.14938	241.8
[M+Na]+	630.13132	248.7
[M-H]-	606.13482	248.0
[M+NH4]+	625.17592	240.4
[M+K]+	646.10526	238.3
[M+H-H2O]+	590.13936	225.6
[M+HCOO]-	652.14030	238.6
[M+CH3COO]-	666.15595	244.2
[M+Na-2H]-	628.11677	236.2
[M]+	607.14155	241.3
[M]-	607.14265	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.14938

241.8

[M+Na]+

630.13132

248.7

[M-H]-

606.13482

248.0

[M+NH4]+

625.17592

240.4

[M+K]+

646.10526

238.3

[M+H-H2O]+

590.13936

225.6

[M+HCOO]-

652.14030

238.6

[M+CH3COO]-

666.15595

244.2

[M+Na-2H]-

628.11677

236.2

[M]+

607.14155

241.3

[M]-

607.14265

241.3

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]-5-chloro-1-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dihydro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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