PubChemLite - Schembl1763197 (C26H22N4O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=C(S1)C2=C3C(=NC=C2)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H22N4O4S/c1-16(31)20-7-8-21(35-20)18-9-10-27-23-19(15-28-22(18)23)24(32)26(34)30-13-11-29(12-14-30)25(33)17-5-3-2-4-6-17/h2-10,15,28H,11-14H2,1H3

InChIKey

NCONCLVEVRMXHN-UHFFFAOYSA-N

Compound name

1-[7-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-b]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]+	487.14345	213.2
[M+Na]+	509.12539	218.6
[M-H]-	485.12889	221.3
[M+NH4]+	504.16999	218.5
[M+K]+	525.09933	212.8
[M+H-H2O]+	469.13343	204.0
[M+HCOO]-	531.13437	220.8
[M+CH3COO]-	545.15002	219.6
[M+Na-2H]-	507.11084	206.4
[M]+	486.13562	213.8
[M]-	486.13672	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.14345

213.2

[M+Na]+

509.12539

218.6

[M-H]-

485.12889

221.3

[M+NH4]+

504.16999

218.5

[M+K]+

525.09933

212.8

[M+H-H2O]+

469.13343

204.0

[M+HCOO]-

531.13437

220.8

[M+CH3COO]-

545.15002

219.6

[M+Na-2H]-

507.11084

206.4

[M]+

486.13562

213.8

[M]-

486.13672

213.8

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

Schembl1763197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe