PubChemLite - 171853-01-3 (C21H24N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C1O)/C=C(\C#N)/C(=NCC2=CC(=C(C=C2)OC)OC)N)C

InChI

InChI=1S/C21H24N4O5/c1-5-30-21(27)18-12(2)25-15(19(18)26)9-14(10-22)20(23)24-11-13-6-7-16(28-3)17(8-13)29-4/h6-9,25-26H,5,11H2,1-4H3,(H2,23,24)/b14-9+

InChIKey

GXIWJWGMZCNWST-NTEUORMPSA-N

Compound name

ethyl 5-[(E)-3-amino-2-cyano-3-[(3,4-dimethoxyphenyl)methylimino]prop-1-enyl]-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate

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]+	413.18196	202.2
[M+Na]+	435.16390	208.6
[M-H]-	411.16740	204.6
[M+NH4]+	430.20850	210.2
[M+K]+	451.13784	205.0
[M+H-H2O]+	395.17194	186.7
[M+HCOO]-	457.17288	218.2
[M+CH3COO]-	471.18853	236.4
[M+Na-2H]-	433.14935	196.8
[M]+	412.17413	199.3
[M]-	412.17523	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18196

202.2

[M+Na]+

435.16390

208.6

[M-H]-

411.16740

204.6

[M+NH4]+

430.20850

210.2

[M+K]+

451.13784

205.0

[M+H-H2O]+

395.17194

186.7

[M+HCOO]-

457.17288

218.2

[M+CH3COO]-

471.18853

236.4

[M+Na-2H]-

433.14935

196.8

[M]+

412.17413

199.3

[M]-

412.17523

199.3

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

171853-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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