PubChemLite - Schembl1763926 (C24H22N6O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=C(S5)N

InChI

InChI=1S/C24H22N6O4S/c1-34-16-12-27-19(17-13-28-24(25)35-17)20-18(16)15(11-26-20)21(31)23(33)30-9-7-29(8-10-30)22(32)14-5-3-2-4-6-14/h2-6,11-13,26H,7-10H2,1H3,(H2,25,28)

InChIKey

AHWXDLNVLFJRIO-UHFFFAOYSA-N

Compound name

1-[7-(2-amino-1,3-thiazol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

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]+	491.14961	211.0
[M+Na]+	513.13155	217.3
[M-H]-	489.13505	218.2
[M+NH4]+	508.17615	214.8
[M+K]+	529.10549	211.3
[M+H-H2O]+	473.13959	201.6
[M+HCOO]-	535.14053	219.3
[M+CH3COO]-	549.15618	217.2
[M+Na-2H]-	511.11700	205.9
[M]+	490.14178	211.7
[M]-	490.14288	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.14961

211.0

[M+Na]+

513.13155

217.3

[M-H]-

489.13505

218.2

[M+NH4]+

508.17615

214.8

[M+K]+

529.10549

211.3

[M+H-H2O]+

473.13959

201.6

[M+HCOO]-

535.14053

219.3

[M+CH3COO]-

549.15618

217.2

[M+Na-2H]-

511.11700

205.9

[M]+

490.14178

211.7

[M]-

490.14288

211.7

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

Schembl1763926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe