PubChemLite - 71084-59-8 (C22H24N8O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC#N)C)C)NC=O

InChI

InChI=1S/C22H24N8O4/c1-28-10-14(25-13-31)7-18(28)21(33)27-16-9-19(30(3)12-16)22(34)26-15-8-17(29(2)11-15)20(32)24-6-4-5-23/h7-13H,4,6H2,1-3H3,(H,24,32)(H,25,31)(H,26,34)(H,27,33)

InChIKey

KKUCHUPZKHTIEJ-UHFFFAOYSA-N

Compound name

N-[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide

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]+	465.19933	211.6
[M+Na]+	487.18127	217.2
[M-H]-	463.18477	216.8
[M+NH4]+	482.22587	217.9
[M+K]+	503.15521	214.2
[M+H-H2O]+	447.18931	193.8
[M+HCOO]-	509.19025	231.6
[M+CH3COO]-	523.20590	249.9
[M+Na-2H]-	485.16672	206.6
[M]+	464.19150	209.6
[M]-	464.19260	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19933

211.6

[M+Na]+

487.18127

217.2

[M-H]-

463.18477

216.8

[M+NH4]+

482.22587

217.9

[M+K]+

503.15521

214.2

[M+H-H2O]+

447.18931

193.8

[M+HCOO]-

509.19025

231.6

[M+CH3COO]-

523.20590

249.9

[M+Na-2H]-

485.16672

206.6

[M]+

464.19150

209.6

[M]-

464.19260

209.6

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

71084-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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