PubChemLite - Schembl1763305 (C29H31N7O6S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CC(=N5)CN6CCS(=O)(=O)CC6

InChI

InChI=1S/C29H31N7O6S/c1-42-23-18-31-27(36-8-7-21(32-36)19-33-13-15-43(40,41)16-14-33)25-24(23)22(17-30-25)26(37)29(39)35-11-9-34(10-12-35)28(38)20-5-3-2-4-6-20/h2-8,17-18,30H,9-16,19H2,1H3

InChIKey

FEVKFAWVDCWIDB-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-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]+	606.21288	232.2
[M+Na]+	628.19482	236.6
[M-H]-	604.19832	239.3
[M+NH4]+	623.23942	230.1
[M+K]+	644.16876	231.0
[M+H-H2O]+	588.20286	221.1
[M+HCOO]-	650.20380	233.6
[M+CH3COO]-	664.21945	235.3
[M+Na-2H]-	626.18027	225.6
[M]+	605.20505	232.1
[M]-	605.20615	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.21288

232.2

[M+Na]+

628.19482

236.6

[M-H]-

604.19832

239.3

[M+NH4]+

623.23942

230.1

[M+K]+

644.16876

231.0

[M+H-H2O]+

588.20286

221.1

[M+HCOO]-

650.20380

233.6

[M+CH3COO]-

664.21945

235.3

[M+Na-2H]-

626.18027

225.6

[M]+

605.20505

232.1

[M]-

605.20615

232.1

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

Schembl1763305

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe