PubChemLite - Complex heterocyclic compound 1 (C29H30F2N8O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N2C=C(C=C(C2=N1)F)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F

InChI

InChI=1S/C29H30F2N8O2S/c1-3-23-28(35(2)29-34-26(24(13-32)42-29)18-4-6-19(30)7-5-18)39-14-20(12-22(31)27(39)33-23)37-10-8-36(9-11-37)17-25(41)38-15-21(40)16-38/h4-7,12,14,21,40H,3,8-11,15-17H2,1-2H3

InChIKey

XWIATKKSLBPZTC-UHFFFAOYSA-N

Compound name

2-[[2-ethyl-8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

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]+	593.22538	228.5
[M+Na]+	615.20732	234.1
[M-H]-	591.21082	230.9
[M+NH4]+	610.25192	221.6
[M+K]+	631.18126	229.5
[M+H-H2O]+	575.21536	203.4
[M+HCOO]-	637.21630	228.8
[M+CH3COO]-	651.23195	229.8
[M+Na-2H]-	613.19277	218.0
[M]+	592.21755	230.6
[M]-	592.21865	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.22538

228.5

[M+Na]+

615.20732

234.1

[M-H]-

591.21082

230.9

[M+NH4]+

610.25192

221.6

[M+K]+

631.18126

229.5

[M+H-H2O]+

575.21536

203.4

[M+HCOO]-

637.21630

228.8

[M+CH3COO]-

651.23195

229.8

[M+Na-2H]-

613.19277

218.0

[M]+

592.21755

230.6

[M]-

592.21865

230.6

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

Complex heterocyclic compound 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe