PubChemLite - Schembl1473455 (C27H24N8O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=NN=CO6)CC4)OC

InChI

InChI=1S/C27H24N8O4/c1-16-30-14-35(33-16)25-23-22(20(38-2)13-29-25)19(12-28-23)24(36)27(37)34-10-8-18(9-11-34)21(26-32-31-15-39-26)17-6-4-3-5-7-17/h3-7,12-15,28H,8-11H2,1-2H3

InChIKey

LASBLNMMHAPELJ-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[1,3,4-oxadiazol-2-yl(phenyl)methylidene]piperidin-1-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]+	525.19938	214.4
[M+Na]+	547.18132	220.9
[M-H]-	523.18482	223.2
[M+NH4]+	542.22592	212.4
[M+K]+	563.15526	215.1
[M+H-H2O]+	507.18936	202.1
[M+HCOO]-	569.19030	223.5
[M+CH3COO]-	583.20595	219.8
[M+Na-2H]-	545.16677	207.7
[M]+	524.19155	216.0
[M]-	524.19265	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.19938

214.4

[M+Na]+

547.18132

220.9

[M-H]-

523.18482

223.2

[M+NH4]+

542.22592

212.4

[M+K]+

563.15526

215.1

[M+H-H2O]+

507.18936

202.1

[M+HCOO]-

569.19030

223.5

[M+CH3COO]-

583.20595

219.8

[M+Na-2H]-

545.16677

207.7

[M]+

524.19155

216.0

[M]-

524.19265

216.0

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

Schembl1473455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe