PubChemLite - Schembl1763035 (C25H22N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CSC(=C1)C2=C3C(=NC=C2)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H22N4O3S/c1-16-13-20(33-15-16)18-7-8-26-22-19(14-27-21(18)22)23(30)25(32)29-11-9-28(10-12-29)24(31)17-5-3-2-4-6-17/h2-8,13-15,27H,9-12H2,1H3

InChIKey

XSXBDKLUTSGBHS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-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]+	459.14855	207.9
[M+Na]+	481.13049	214.5
[M-H]-	457.13399	216.1
[M+NH4]+	476.17509	214.8
[M+K]+	497.10443	207.8
[M+H-H2O]+	441.13853	198.5
[M+HCOO]-	503.13947	216.6
[M+CH3COO]-	517.15512	215.0
[M+Na-2H]-	479.11594	201.9
[M]+	458.14072	208.1
[M]-	458.14182	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.14855

207.9

[M+Na]+

481.13049

214.5

[M-H]-

457.13399

216.1

[M+NH4]+

476.17509

214.8

[M+K]+

497.10443

207.8

[M+H-H2O]+

441.13853

198.5

[M+HCOO]-

503.13947

216.6

[M+CH3COO]-

517.15512

215.0

[M+Na-2H]-

479.11594

201.9

[M]+

458.14072

208.1

[M]-

458.14182

208.1

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

Schembl1763035

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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