PubChemLite - 2h-indol-2-one, 3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-5-fluoro-1,3-dihydro-1-[(4-phenyl-1-piperazinyl)methyl]- (C30H29ClFN7O)

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

InChI

InChI=1S/C30H29ClFN7O/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

GJUHWIXXUHWRJT-UHFFFAOYSA-N

Compound name

3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-fluoro-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]+	558.21791	235.9
[M+Na]+	580.19985	242.1
[M-H]-	556.20335	243.2
[M+NH4]+	575.24445	235.2
[M+K]+	596.17379	230.6
[M+H-H2O]+	540.20789	218.9
[M+HCOO]-	602.20883	241.9
[M+CH3COO]-	616.22448	239.3
[M+Na-2H]-	578.18530	232.1
[M]+	557.21008	231.9
[M]-	557.21118	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.21791

235.9

[M+Na]+

580.19985

242.1

[M-H]-

556.20335

243.2

[M+NH4]+

575.24445

235.2

[M+K]+

596.17379

230.6

[M+H-H2O]+

540.20789

218.9

[M+HCOO]-

602.20883

241.9

[M+CH3COO]-

616.22448

239.3

[M+Na-2H]-

578.18530

232.1

[M]+

557.21008

231.9

[M]-

557.21118

231.9

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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