PubChemLite - Schembl2629109 (C22H20N8O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=NNN=N5

InChI

InChI=1S/C22H20N8O4/c1-34-15-12-24-18(20-25-27-28-26-20)17-16(15)14(11-23-17)19(31)22(33)30-9-7-29(8-10-30)21(32)13-5-3-2-4-6-13/h2-6,11-12,23H,7-10H2,1H3,(H,25,26,27,28)

InChIKey

QCXKOQPIFSHCRS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2H-tetrazol-5-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]+	461.16802	203.1
[M+Na]+	483.14996	208.8
[M-H]-	459.15346	205.7
[M+NH4]+	478.19456	202.5
[M+K]+	499.12390	201.9
[M+H-H2O]+	443.15800	190.4
[M+HCOO]-	505.15894	210.0
[M+CH3COO]-	519.17459	207.8
[M+Na-2H]-	481.13541	200.0
[M]+	460.16019	200.8
[M]-	460.16129	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.16802

203.1

[M+Na]+

483.14996

208.8

[M-H]-

459.15346

205.7

[M+NH4]+

478.19456

202.5

[M+K]+

499.12390

201.9

[M+H-H2O]+

443.15800

190.4

[M+HCOO]-

505.15894

210.0

[M+CH3COO]-

519.17459

207.8

[M+Na-2H]-

481.13541

200.0

[M]+

460.16019

200.8

[M]-

460.16129

200.8

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

Schembl2629109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe