PubChemLite - Schembl2629018 (C25H22N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC=CS4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H22N4O3S/c1-16-15-28(24(31)17-6-3-2-4-7-17)11-12-29(16)25(32)23(30)19-14-27-21-18(19)9-10-26-22(21)20-8-5-13-33-20/h2-10,13-14,16,27H,11-12,15H2,1H3/t16-/m1/s1

InChIKey

XRDMEDHYTUIVJB-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-thiophen-2-yl-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]+	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.

Schembl2629018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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