PubChemLite - Schembl12752556 (C29H24N6O3S)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=NC=CS5)CC3)C6=NC=CN=C6

InChI

InChI=1S/C29H24N6O3S/c1-38-22-17-34-25(21-16-30-9-10-31-21)26-24(22)20(15-33-26)27(36)29(37)35-12-7-19(8-13-35)23(28-32-11-14-39-28)18-5-3-2-4-6-18/h2-6,9-11,14-17,33H,7-8,12-13H2,1H3

InChIKey

PGVFYZPSXGTKET-UHFFFAOYSA-N

Compound name

1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[phenyl(1,3-thiazol-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]+	537.17038	221.0
[M+Na]+	559.15232	226.6
[M-H]-	535.15582	229.5
[M+NH4]+	554.19692	221.2
[M+K]+	575.12626	218.5
[M+H-H2O]+	519.16036	209.5
[M+HCOO]-	581.16130	226.9
[M+CH3COO]-	595.17695	225.8
[M+Na-2H]-	557.13777	215.7
[M]+	536.16255	220.4
[M]-	536.16365	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.17038

221.0

[M+Na]+

559.15232

226.6

[M-H]-

535.15582

229.5

[M+NH4]+

554.19692

221.2

[M+K]+

575.12626

218.5

[M+H-H2O]+

519.16036

209.5

[M+HCOO]-

581.16130

226.9

[M+CH3COO]-

595.17695

225.8

[M+Na-2H]-

557.13777

215.7

[M]+

536.16255

220.4

[M]-

536.16365

220.4

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

Schembl12752556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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