PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-chloro-1,3-dihydro-1-[(4-phenyl-1-piperazinyl)methyl]- (C30H29Cl2N7O)

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

InChI

InChI=1S/C30H29Cl2N7O/c31-22-8-6-20(7-9-22)16-21-18-34-30(36-28(21)33)35-27-25-17-23(32)10-11-26(25)39(29(27)40)19-37-12-14-38(15-13-37)24-4-2-1-3-5-24/h1-11,17-18,27H,12-16,19H2,(H3,33,34,35,36)

InChIKey

FPSDAHMGAGUMFJ-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-chloro-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]+	574.18838	237.4
[M+Na]+	596.17032	243.7
[M-H]-	572.17382	244.9
[M+NH4]+	591.21492	236.7
[M+K]+	612.14426	232.7
[M+H-H2O]+	556.17836	221.1
[M+HCOO]-	618.17930	239.4
[M+CH3COO]-	632.19495	240.6
[M+Na-2H]-	594.15577	233.5
[M]+	573.18055	235.8
[M]-	573.18165	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.18838

237.4

[M+Na]+

596.17032

243.7

[M-H]-

572.17382

244.9

[M+NH4]+

591.21492

236.7

[M+K]+

612.14426

232.7

[M+H-H2O]+

556.17836

221.1

[M+HCOO]-

618.17930

239.4

[M+CH3COO]-

632.19495

240.6

[M+Na-2H]-

594.15577

233.5

[M]+

573.18055

235.8

[M]-

573.18165

235.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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