PubChemLite - 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol (C23H29N7O2)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)CO

InChI

InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)

InChIKey

PVTKDXZNSUHUMO-UHFFFAOYSA-N

Compound name

2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

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]+	436.24556	207.7
[M+Na]+	458.22750	212.2
[M-H]-	434.23100	211.4
[M+NH4]+	453.27210	209.0
[M+K]+	474.20144	205.0
[M+H-H2O]+	418.23554	194.0
[M+HCOO]-	480.23648	217.8
[M+CH3COO]-	494.25213	212.8
[M+Na-2H]-	456.21295	204.7
[M]+	435.23773	204.5
[M]-	435.23883	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.24556

207.7

[M+Na]+

458.22750

212.2

[M-H]-

434.23100

211.4

[M+NH4]+

453.27210

209.0

[M+K]+

474.20144

205.0

[M+H-H2O]+

418.23554

194.0

[M+HCOO]-

480.23648

217.8

[M+CH3COO]-

494.25213

212.8

[M+Na-2H]-

456.21295

204.7

[M]+

435.23773

204.5

[M]-

435.23883

204.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1h-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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