PubChemLite - Schembl1472670 (C29H28N8O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NN=C(O1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CN=N5)OC)C6=CC=CC=C6

InChI

InChI=1S/C29H28N8O4/c1-17(2)27-33-34-28(41-27)22(18-7-5-4-6-8-18)19-9-12-36(13-10-19)29(39)25(38)20-15-30-24-23(20)21(40-3)16-31-26(24)37-14-11-32-35-37/h4-8,11,14-17,30H,9-10,12-13H2,1-3H3

InChIKey

WGTSKOYXXHWHPS-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[phenyl-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)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]+	553.23058	220.5
[M+Na]+	575.21252	225.7
[M-H]-	551.21602	229.3
[M+NH4]+	570.25712	217.4
[M+K]+	591.18646	220.3
[M+H-H2O]+	535.22056	208.4
[M+HCOO]-	597.22150	228.1
[M+CH3COO]-	611.23715	225.1
[M+Na-2H]-	573.19797	212.4
[M]+	552.22275	222.3
[M]-	552.22385	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.23058

220.5

[M+Na]+

575.21252

225.7

[M-H]-

551.21602

229.3

[M+NH4]+

570.25712

217.4

[M+K]+

591.18646

220.3

[M+H-H2O]+

535.22056

208.4

[M+HCOO]-

597.22150

228.1

[M+CH3COO]-

611.23715

225.1

[M+Na-2H]-

573.19797

212.4

[M]+

552.22275

222.3

[M]-

552.22385

222.3

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

Schembl1472670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe