PubChemLite - Schembl2629112 (C23H20N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20N6O5/c1-33-16-12-25-19(21-26-13-34-27-21)18-17(16)15(11-24-18)20(30)23(32)29-9-7-28(8-10-29)22(31)14-5-3-2-4-6-14/h2-6,11-13,24H,7-10H2,1H3

InChIKey

YTAOOLSEFGICMA-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-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]+	461.15678	203.3
[M+Na]+	483.13872	209.2
[M-H]-	459.14222	209.8
[M+NH4]+	478.18332	204.6
[M+K]+	499.11266	204.9
[M+H-H2O]+	443.14676	191.2
[M+HCOO]-	505.14770	213.3
[M+CH3COO]-	519.16335	209.7
[M+Na-2H]-	481.12417	200.1
[M]+	460.14895	203.9
[M]-	460.15005	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15678

203.3

[M+Na]+

483.13872

209.2

[M-H]-

459.14222

209.8

[M+NH4]+

478.18332

204.6

[M+K]+

499.11266

204.9

[M+H-H2O]+

443.14676

191.2

[M+HCOO]-

505.14770

213.3

[M+CH3COO]-

519.16335

209.7

[M+Na-2H]-

481.12417

200.1

[M]+

460.14895

203.9

[M]-

460.15005

203.9

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

Schembl2629112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe