PubChemLite - Schembl1473482 (C26H22N8O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=NN=CO5)CC3)N6C=CN=N6

InChI

InChI=1S/C26H22N8O4/c1-37-19-14-28-24(34-12-9-29-32-34)22-21(19)18(13-27-22)23(35)26(36)33-10-7-17(8-11-33)20(25-31-30-15-38-25)16-5-3-2-4-6-16/h2-6,9,12-15,27H,7-8,10-11H2,1H3

InChIKey

TVUWUJMCTJJCTG-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(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]+	511.18368	208.6
[M+Na]+	533.16562	214.7
[M-H]-	509.16912	217.2
[M+NH4]+	528.21022	206.9
[M+K]+	549.13956	209.2
[M+H-H2O]+	493.17366	196.2
[M+HCOO]-	555.17460	218.1
[M+CH3COO]-	569.19025	214.2
[M+Na-2H]-	531.15107	203.2
[M]+	510.17585	209.5
[M]-	510.17695	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.18368

208.6

[M+Na]+

533.16562

214.7

[M-H]-

509.16912

217.2

[M+NH4]+

528.21022

206.9

[M+K]+

549.13956

209.2

[M+H-H2O]+

493.17366

196.2

[M+HCOO]-

555.17460

218.1

[M+CH3COO]-

569.19025

214.2

[M+Na-2H]-

531.15107

203.2

[M]+

510.17585

209.5

[M]-

510.17695

209.5

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

Schembl1473482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe