PubChemLite - Schembl2629023 (C23H20N6O4S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=N4)C5=NC=CS5

InChI

InChI=1S/C23H20N6O4S/c1-33-16-13-27-19(21-25-6-11-34-21)18-17(16)14(12-26-18)20(30)23(32)29-9-7-28(8-10-29)22(31)15-4-2-3-5-24-15/h2-6,11-13,26H,7-10H2,1H3

InChIKey

QRSCOHZESJNVQX-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-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]+	477.13396	207.2
[M+Na]+	499.11590	214.2
[M-H]-	475.11940	213.5
[M+NH4]+	494.16050	210.6
[M+K]+	515.08984	208.2
[M+H-H2O]+	459.12394	197.2
[M+HCOO]-	521.12488	214.2
[M+CH3COO]-	535.14053	213.6
[M+Na-2H]-	497.10135	202.6
[M]+	476.12613	208.9
[M]-	476.12723	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13396

207.2

[M+Na]+

499.11590

214.2

[M-H]-

475.11940

213.5

[M+NH4]+

494.16050

210.6

[M+K]+

515.08984

208.2

[M+H-H2O]+

459.12394

197.2

[M+HCOO]-

521.12488

214.2

[M+CH3COO]-

535.14053

213.6

[M+Na-2H]-

497.10135

202.6

[M]+

476.12613

208.9

[M]-

476.12723

208.9

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

Schembl2629023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe