PubChemLite - Schembl1763030 (C26H25N5O4S)

Structural Information

Molecular Formula

SMILES

CCC1=NC=C(S1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H25N5O4S/c1-3-20-27-15-19(36-20)22-23-21(18(35-2)14-29-22)17(13-28-23)24(32)26(34)31-11-9-30(10-12-31)25(33)16-7-5-4-6-8-16/h4-8,13-15,28H,3,9-12H2,1-2H3

InChIKey

UARGDGCJZKWEOC-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(2-ethyl-1,3-thiazol-5-yl)-4-methoxy-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]+	504.17000	217.5
[M+Na]+	526.15194	223.9
[M-H]-	502.15544	224.7
[M+NH4]+	521.19654	221.3
[M+K]+	542.12588	217.6
[M+H-H2O]+	486.15998	207.7
[M+HCOO]-	548.16092	224.7
[M+CH3COO]-	562.17657	223.6
[M+Na-2H]-	524.13739	210.8
[M]+	503.16217	220.1
[M]-	503.16327	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.17000

217.5

[M+Na]+

526.15194

223.9

[M-H]-

502.15544

224.7

[M+NH4]+

521.19654

221.3

[M+K]+

542.12588

217.6

[M+H-H2O]+

486.15998

207.7

[M+HCOO]-

548.16092

224.7

[M+CH3COO]-

562.17657

223.6

[M+Na-2H]-

524.13739

210.8

[M]+

503.16217

220.1

[M]-

503.16327

220.1

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

Schembl1763030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe