PubChemLite - Schembl1763443 (C28H26N6O5S)

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)N6CCCC6=O

InChI

InChI=1S/C28H26N6O5S/c1-39-19-15-30-23(20-16-31-28(40-20)34-9-5-8-21(34)35)24-22(19)18(14-29-24)25(36)27(38)33-12-10-32(11-13-33)26(37)17-6-3-2-4-7-17/h2-4,6-7,14-16,29H,5,8-13H2,1H3

InChIKey

IYNGXMWLVUZLGL-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]-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]+	559.17578	224.8
[M+Na]+	581.15772	229.8
[M-H]-	557.16122	234.7
[M+NH4]+	576.20232	226.5
[M+K]+	597.13166	224.8
[M+H-H2O]+	541.16576	215.9
[M+HCOO]-	603.16670	230.1
[M+CH3COO]-	617.18235	229.9
[M+Na-2H]-	579.14317	214.3
[M]+	558.16795	225.8
[M]-	558.16905	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.17578

224.8

[M+Na]+

581.15772

229.8

[M-H]-

557.16122

234.7

[M+NH4]+

576.20232

226.5

[M+K]+

597.13166

224.8

[M+H-H2O]+

541.16576

215.9

[M+HCOO]-

603.16670

230.1

[M+CH3COO]-

617.18235

229.9

[M+Na-2H]-

579.14317

214.3

[M]+

558.16795

225.8

[M]-

558.16905

225.8

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

Schembl1763443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe