PubChemLite - Schembl12215217 (C26H24N8O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C5=CC=NC6=CC=CC=C65)OC

InChI

InChI=1S/C26H24N8O3/c1-16-30-15-34(31-16)25-23-22(21(37-2)14-29-25)18(13-28-23)24(35)26(36)33-11-9-32(10-12-33)20-7-8-27-19-6-4-3-5-17(19)20/h3-8,13-15,28H,9-12H2,1-2H3

InChIKey

HMVYNJCYENYSHL-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinolin-4-ylpiperazin-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]+	497.20442	217.2
[M+Na]+	519.18636	225.4
[M-H]-	495.18986	222.2
[M+NH4]+	514.23096	217.1
[M+K]+	535.16030	216.6
[M+H-H2O]+	479.19440	203.5
[M+HCOO]-	541.19534	225.3
[M+CH3COO]-	555.21099	222.2
[M+Na-2H]-	517.17181	214.7
[M]+	496.19659	218.3
[M]-	496.19769	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.20442

217.2

[M+Na]+

519.18636

225.4

[M-H]-

495.18986

222.2

[M+NH4]+

514.23096

217.1

[M+K]+

535.16030

216.6

[M+H-H2O]+

479.19440

203.5

[M+HCOO]-

541.19534

225.3

[M+CH3COO]-

555.21099

222.2

[M+Na-2H]-

517.17181

214.7

[M]+

496.19659

218.3

[M]-

496.19769

218.3

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

Schembl12215217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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