PubChemLite - 1h-pyrrole-3-carboxylic acid, 4,5-dihydro-2-methyl-5-[[5-[[[2-[(4-methylphenyl)amino]-1,2-dioxoethyl]amino]methyl]-2-furanyl]methylene]-4-oxo-, methyl ester, (5z)- (C22H21N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=C(O2)/C=C\3/C(=C(C(=N3)C)C(=O)OC)O

InChI

InChI=1S/C22H21N3O6/c1-12-4-6-14(7-5-12)25-21(28)20(27)23-11-16-9-8-15(31-16)10-17-19(26)18(13(2)24-17)22(29)30-3/h4-10,26H,11H2,1-3H3,(H,23,27)(H,25,28)/b17-10-

InChIKey

ZGMMCFCEPYTSLI-YVLHZVERSA-N

Compound name

methyl (5Z)-4-hydroxy-2-methyl-5-[[5-[[[2-(4-methylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]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]+	424.15032	201.0
[M+Na]+	446.13226	206.6
[M-H]-	422.13576	210.4
[M+NH4]+	441.17686	210.5
[M+K]+	462.10620	204.5
[M+H-H2O]+	406.14030	192.8
[M+HCOO]-	468.14124	222.7
[M+CH3COO]-	482.15689	228.0
[M+Na-2H]-	444.11771	197.3
[M]+	423.14249	205.2
[M]-	423.14359	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.15032

201.0

[M+Na]+

446.13226

206.6

[M-H]-

422.13576

210.4

[M+NH4]+

441.17686

210.5

[M+K]+

462.10620

204.5

[M+H-H2O]+

406.14030

192.8

[M+HCOO]-

468.14124

222.7

[M+CH3COO]-

482.15689

228.0

[M+Na-2H]-

444.11771

197.3

[M]+

423.14249

205.2

[M]-

423.14359

205.2

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

1h-pyrrole-3-carboxylic acid, 4,5-dihydro-2-methyl-5-[[5-[[[2-[(4-methylphenyl)amino]-1,2-dioxoethyl]amino]methyl]-2-furanyl]methylene]-4-oxo-, methyl ester, (5z)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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