PubChemLite - Schembl12752555 (C29H26N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=NC=CS6)CC4)OC

InChI

InChI=1S/C29H26N6O3S/c1-18-8-14-35(33-18)27-25-24(22(38-2)17-32-27)21(16-31-25)26(36)29(37)34-12-9-20(10-13-34)23(28-30-11-15-39-28)19-6-4-3-5-7-19/h3-8,11,14-17,31H,9-10,12-13H2,1-2H3

InChIKey

GNIOOLQKOZMGEJ-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methylpyrazol-1-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]+	539.18598	222.5
[M+Na]+	561.16792	229.9
[M-H]-	537.17142	233.2
[M+NH4]+	556.21252	225.5
[M+K]+	577.14186	222.9
[M+H-H2O]+	521.17596	213.0
[M+HCOO]-	583.17690	231.1
[M+CH3COO]-	597.19255	228.7
[M+Na-2H]-	559.15337	214.0
[M]+	538.17815	225.3
[M]-	538.17925	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.18598

222.5

[M+Na]+

561.16792

229.9

[M-H]-

537.17142

233.2

[M+NH4]+

556.21252

225.5

[M+K]+

577.14186

222.9

[M+H-H2O]+

521.17596

213.0

[M+HCOO]-

583.17690

231.1

[M+CH3COO]-

597.19255

228.7

[M+Na-2H]-

559.15337

214.0

[M]+

538.17815

225.3

[M]-

538.17925

225.3

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

Schembl12752555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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