PubChemLite - Schembl1763093 (C26H24N6O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC=C(S1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H24N6O5S/c1-15(33)30-26-29-14-19(38-26)21-22-20(18(37-2)13-28-21)17(12-27-22)23(34)25(36)32-10-8-31(9-11-32)24(35)16-6-4-3-5-7-16/h3-7,12-14,27H,8-11H2,1-2H3,(H,29,30,33)

InChIKey

HUPWULCECKXBMJ-UHFFFAOYSA-N

Compound name

N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,3-thiazol-2-yl]acetamide

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]+	533.16018	219.8
[M+Na]+	555.14212	224.5
[M-H]-	531.14562	227.2
[M+NH4]+	550.18672	221.7
[M+K]+	571.11606	219.5
[M+H-H2O]+	515.15016	210.3
[M+HCOO]-	577.15110	227.3
[M+CH3COO]-	591.16675	225.1
[M+Na-2H]-	553.12757	214.4
[M]+	532.15235	222.0
[M]-	532.15345	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.16018

219.8

[M+Na]+

555.14212

224.5

[M-H]-

531.14562

227.2

[M+NH4]+

550.18672

221.7

[M+K]+

571.11606

219.5

[M+H-H2O]+

515.15016

210.3

[M+HCOO]-

577.15110

227.3

[M+CH3COO]-

591.16675

225.1

[M+Na-2H]-

553.12757

214.4

[M]+

532.15235

222.0

[M]-

532.15345

222.0

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

Schembl1763093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe