PubChemLite - Schembl1473283 (C31H26N6O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CN=CC=C5)CC3)C6=NC=CN=C6

InChI

InChI=1S/C31H26N6O3/c1-40-25-19-36-28(24-18-33-12-13-34-24)29-27(25)23(17-35-29)30(38)31(39)37-14-9-21(10-15-37)26(20-6-3-2-4-7-20)22-8-5-11-32-16-22/h2-8,11-13,16-19,35H,9-10,14-15H2,1H3

InChIKey

LQOJNKLKEYTMAD-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(pyridin-3-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]+	531.21395	224.7
[M+Na]+	553.19589	228.1
[M-H]-	529.19939	231.4
[M+NH4]+	548.24049	221.4
[M+K]+	569.16983	218.7
[M+H-H2O]+	513.20393	208.8
[M+HCOO]-	575.20487	232.0
[M+CH3COO]-	589.22052	227.8
[M+Na-2H]-	551.18134	222.9
[M]+	530.20612	220.2
[M]-	530.20722	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.21395

224.7

[M+Na]+

553.19589

228.1

[M-H]-

529.19939

231.4

[M+NH4]+

548.24049

221.4

[M+K]+

569.16983

218.7

[M+H-H2O]+

513.20393

208.8

[M+HCOO]-

575.20487

232.0

[M+CH3COO]-

589.22052

227.8

[M+Na-2H]-

551.18134

222.9

[M]+

530.20612

220.2

[M]-

530.20722

220.2

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

Schembl1473283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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