PubChemLite - Schembl1762948 (C28H30N6O4S)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=NC(=CS1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C28H30N6O4S/c1-4-32(5-2)28-31-20(17-39-28)23-24-22(21(38-3)16-30-23)19(15-29-24)25(35)27(37)34-13-11-33(12-14-34)26(36)18-9-7-6-8-10-18/h6-10,15-17,29H,4-5,11-14H2,1-3H3

InChIKey

ORIVGSPXYCMWKE-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[2-(diethylamino)-1,3-thiazol-4-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]+	547.21218	226.3
[M+Na]+	569.19412	230.7
[M-H]-	545.19762	234.5
[M+NH4]+	564.23872	228.5
[M+K]+	585.16806	225.6
[M+H-H2O]+	529.20216	216.0
[M+HCOO]-	591.20310	234.3
[M+CH3COO]-	605.21875	231.6
[M+Na-2H]-	567.17957	219.9
[M]+	546.20435	230.1
[M]-	546.20545	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.21218

226.3

[M+Na]+

569.19412

230.7

[M-H]-

545.19762

234.5

[M+NH4]+

564.23872

228.5

[M+K]+

585.16806

225.6

[M+H-H2O]+

529.20216

216.0

[M+HCOO]-

591.20310

234.3

[M+CH3COO]-

605.21875

231.6

[M+Na-2H]-

567.17957

219.9

[M]+

546.20435

230.1

[M]-

546.20545

230.1

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

Schembl1762948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe