PubChemLite - Schembl1473520 (C27H24N8O4)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC=N5)OC)C6=CC=CC=C6

InChI

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

InChIKey

RPQDKUANNNQAOK-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]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.

Schembl1473520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe