PubChemLite - Schembl1763418 (C26H24N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C4=CC(=CS4)C)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H24N4O3S/c1-16-12-21(34-15-16)19-8-9-27-23-20(13-28-22(19)23)24(31)26(33)30-11-10-29(14-17(30)2)25(32)18-6-4-3-5-7-18/h3-9,12-13,15,17,28H,10-11,14H2,1-2H3/t17-/m1/s1

InChIKey

ZKLIRKJBEDYMQJ-QGZVFWFLSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(4-methylthiophen-2-yl)-1H-pyrrolo[3,2-b]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]+	473.16420	212.7
[M+Na]+	495.14614	219.6
[M-H]-	471.14964	221.1
[M+NH4]+	490.19074	219.3
[M+K]+	511.12008	212.8
[M+H-H2O]+	455.15418	203.4
[M+HCOO]-	517.15512	221.0
[M+CH3COO]-	531.17077	219.7
[M+Na-2H]-	493.13159	205.6
[M]+	472.15637	213.6
[M]-	472.15747	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16420

212.7

[M+Na]+

495.14614

219.6

[M-H]-

471.14964

221.1

[M+NH4]+

490.19074

219.3

[M+K]+

511.12008

212.8

[M+H-H2O]+

455.15418

203.4

[M+HCOO]-

517.15512

221.0

[M+CH3COO]-

531.17077

219.7

[M+Na-2H]-

493.13159

205.6

[M]+

472.15637

213.6

[M]-

472.15747

213.6

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

Schembl1763418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe