PubChemLite - Schembl1763633 (C26H22N4O5S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CC=C(S5)C=O

InChI

InChI=1S/C26H22N4O5S/c1-35-19-14-28-22(20-8-7-17(15-31)36-20)23-21(19)18(13-27-23)24(32)26(34)30-11-9-29(10-12-30)25(33)16-5-3-2-4-6-16/h2-8,13-15,27H,9-12H2,1H3

InChIKey

MDDWHMYYODXCTM-UHFFFAOYSA-N

Compound name

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

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]+	503.13838	216.9
[M+Na]+	525.12032	223.1
[M-H]-	501.12382	225.3
[M+NH4]+	520.16492	221.7
[M+K]+	541.09426	217.4
[M+H-H2O]+	485.12836	207.6
[M+HCOO]-	547.12930	225.6
[M+CH3COO]-	561.14495	223.4
[M+Na-2H]-	523.10577	210.5
[M]+	502.13055	219.6
[M]-	502.13165	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.13838

216.9

[M+Na]+

525.12032

223.1

[M-H]-

501.12382

225.3

[M+NH4]+

520.16492

221.7

[M+K]+

541.09426

217.4

[M+H-H2O]+

485.12836

207.6

[M+HCOO]-

547.12930

225.6

[M+CH3COO]-

561.14495

223.4

[M+Na-2H]-

523.10577

210.5

[M]+

502.13055

219.6

[M]-

502.13165

219.6

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

Schembl1763633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe