PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-chloro-1,3-dihydro-1-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]- (C31H31Cl2N7O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)CN3C4=C(C=C(C=C4)Cl)C(C3=O)NC5=NC=C(C(=N5)N)CC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H31Cl2N7O2/c1-42-27-5-3-2-4-26(27)39-14-12-38(13-15-39)19-40-25-11-10-23(33)17-24(25)28(30(40)41)36-31-35-18-21(29(34)37-31)16-20-6-8-22(32)9-7-20/h2-11,17-18,28H,12-16,19H2,1H3,(H3,34,35,36,37)

InChIKey

DOYNYAHWTFDGPL-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-chloro-1-[[4-(2-methoxyphenyl)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]+	604.19893	244.5
[M+Na]+	626.18087	250.8
[M-H]-	602.18437	252.4
[M+NH4]+	621.22547	242.8
[M+K]+	642.15481	240.7
[M+H-H2O]+	586.18891	228.3
[M+HCOO]-	648.18985	246.3
[M+CH3COO]-	662.20550	247.4
[M+Na-2H]-	624.16632	239.6
[M]+	603.19110	244.9
[M]-	603.19220	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.19893

244.5

[M+Na]+

626.18087

250.8

[M-H]-

602.18437

252.4

[M+NH4]+

621.22547

242.8

[M+K]+

642.15481

240.7

[M+H-H2O]+

586.18891

228.3

[M+HCOO]-

648.18985

246.3

[M+CH3COO]-

662.20550

247.4

[M+Na-2H]-

624.16632

239.6

[M]+

603.19110

244.9

[M]-

603.19220

244.9

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-(2-methoxyphenyl)-1-piperazinyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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