PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-1-[[bis(phenylmethyl)amino]methyl]-5-fluoro-1,3-dihydro- (C34H30ClFN6O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CN3C4=C(C=C(C=C4)F)C(C3=O)NC5=NC=C(C(=N5)N)CC6=CC=C(C=C6)Cl

InChI

InChI=1S/C34H30ClFN6O/c35-27-13-11-23(12-14-27)17-26-19-38-34(40-32(26)37)39-31-29-18-28(36)15-16-30(29)42(33(31)43)22-41(20-24-7-3-1-4-8-24)21-25-9-5-2-6-10-25/h1-16,18-19,31H,17,20-22H2,(H3,37,38,39,40)

InChIKey

SCLNDRAPUBESTI-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-1-[(dibenzylamino)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]+	593.22268	243.0
[M+Na]+	615.20462	248.6
[M-H]-	591.20812	254.2
[M+NH4]+	610.24922	243.7
[M+K]+	631.17856	238.2
[M+H-H2O]+	575.21266	226.6
[M+HCOO]-	637.21360	255.9
[M+CH3COO]-	651.22925	247.5
[M+Na-2H]-	613.19007	241.4
[M]+	592.21485	243.8
[M]-	592.21595	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.22268

243.0

[M+Na]+

615.20462

248.6

[M-H]-

591.20812

254.2

[M+NH4]+

610.24922

243.7

[M+K]+

631.17856

238.2

[M+H-H2O]+

575.21266

226.6

[M+HCOO]-

637.21360

255.9

[M+CH3COO]-

651.22925

247.5

[M+Na-2H]-

613.19007

241.4

[M]+

592.21485

243.8

[M]-

592.21595

243.8

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-[[bis(phenylmethyl)amino]methyl]-5-fluoro-1,3-dihydro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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