PubChemLite - Schembl1472506 (C30H25N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H25N7O3/c1-40-24-18-36-27(23-17-32-10-12-34-23)28-26(24)21(15-35-28)29(38)30(39)37-13-7-20(8-14-37)25(19-5-3-2-4-6-19)22-16-31-9-11-33-22/h2-6,9-12,15-18,35H,7-8,13-14H2,1H3

InChIKey

NMHMMRBXYOFKJW-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(pyrazin-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]+	532.20918	223.6
[M+Na]+	554.19112	227.4
[M-H]-	530.19462	229.3
[M+NH4]+	549.23572	219.0
[M+K]+	570.16506	217.7
[M+H-H2O]+	514.19916	207.4
[M+HCOO]-	576.20010	229.8
[M+CH3COO]-	590.21575	226.4
[M+Na-2H]-	552.17657	222.4
[M]+	531.20135	219.3
[M]-	531.20245	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.20918

223.6

[M+Na]+

554.19112

227.4

[M-H]-

530.19462

229.3

[M+NH4]+

549.23572

219.0

[M+K]+

570.16506

217.7

[M+H-H2O]+

514.19916

207.4

[M+HCOO]-

576.20010

229.8

[M+CH3COO]-

590.21575

226.4

[M+Na-2H]-

552.17657

222.4

[M]+

531.20135

219.3

[M]-

531.20245

219.3

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

Schembl1472506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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