PubChemLite - Schembl2629251 (C28H26N8O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NC(=NN5)C6=CSC(=N6)C)OC

InChI

InChI=1S/C28H26N8O4S/c1-15-13-35(9-10-36(15)27(38)17-7-5-4-6-8-17)28(39)24(37)18-11-29-22-21(18)20(40-3)12-30-23(22)26-32-25(33-34-26)19-14-41-16(2)31-19/h4-8,11-12,14-15,29H,9-10,13H2,1-3H3,(H,32,33,34)/t15-/m1/s1

InChIKey

XVIMWUGBGQTMSA-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-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]+	571.18703	225.9
[M+Na]+	593.16897	234.1
[M-H]-	569.17247	234.3
[M+NH4]+	588.21357	224.8
[M+K]+	609.14291	227.0
[M+H-H2O]+	553.17701	217.1
[M+HCOO]-	615.17795	231.0
[M+CH3COO]-	629.19360	231.0
[M+Na-2H]-	591.15442	216.7
[M]+	570.17920	229.7
[M]-	570.18030	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.18703

225.9

[M+Na]+

593.16897

234.1

[M-H]-

569.17247

234.3

[M+NH4]+

588.21357

224.8

[M+K]+

609.14291

227.0

[M+H-H2O]+

553.17701

217.1

[M+HCOO]-

615.17795

231.0

[M+CH3COO]-

629.19360

231.0

[M+Na-2H]-

591.15442

216.7

[M]+

570.17920

229.7

[M]-

570.18030

229.7

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

Schembl2629251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe