PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-1-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-5-fluoro-1,3-dihydro- (C30H28Cl2FN7O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H28Cl2FN7O/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

XJCXEKSZNZZFOU-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-fluoro-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]+	592.17891	241.7
[M+Na]+	614.16085	248.9
[M-H]-	590.16435	248.3
[M+NH4]+	609.20545	240.5
[M+K]+	630.13479	237.4
[M+H-H2O]+	574.16889	224.7
[M+HCOO]-	636.16983	242.6
[M+CH3COO]-	650.18548	244.6
[M+Na-2H]-	612.14630	236.4
[M]+	591.17108	239.8
[M]-	591.17218	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.17891

241.7

[M+Na]+

614.16085

248.9

[M-H]-

590.16435

248.3

[M+NH4]+

609.20545

240.5

[M+K]+

630.13479

237.4

[M+H-H2O]+

574.16889

224.7

[M+HCOO]-

636.16983

242.6

[M+CH3COO]-

650.18548

244.6

[M+Na-2H]-

612.14630

236.4

[M]+

591.17108

239.8

[M]-

591.17218

239.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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