PubChemLite - Schembl1763091 (C29H24N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C4=CC5=CC=CC=C5S4)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C29H24N4O3S/c1-18-17-32(28(35)19-7-3-2-4-8-19)13-14-33(18)29(36)27(34)22-16-31-25-21(11-12-30-26(22)25)24-15-20-9-5-6-10-23(20)37-24/h2-12,15-16,18,31H,13-14,17H2,1H3/t18-/m1/s1

InChIKey

FWQSZEXMXRIUDT-GOSISDBHSA-N

Compound name

1-[7-(1-benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-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]+	509.16420	219.8
[M+Na]+	531.14614	227.3
[M-H]-	507.14964	229.1
[M+NH4]+	526.19074	225.6
[M+K]+	547.12008	219.6
[M+H-H2O]+	491.15418	210.2
[M+HCOO]-	553.15512	228.1
[M+CH3COO]-	567.17077	226.4
[M+Na-2H]-	529.13159	215.1
[M]+	508.15637	221.7
[M]-	508.15747	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.16420

219.8

[M+Na]+

531.14614

227.3

[M-H]-

507.14964

229.1

[M+NH4]+

526.19074

225.6

[M+K]+

547.12008

219.6

[M+H-H2O]+

491.15418

210.2

[M+HCOO]-

553.15512

228.1

[M+CH3COO]-

567.17077

226.4

[M+Na-2H]-

529.13159

215.1

[M]+

508.15637

221.7

[M]-

508.15747

221.7

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

Schembl1763091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe