PubChemLite - 1h-imidazole-2-carboxamide, n-[3-(dimethylamino)propyl]-4-[[[4-[[[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl]amino]-1-methyl-1h-pyrrol-2-yl]carbonyl]amino]-1-methyl- (C23H31N9O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=N3)C(=O)NCCCN(C)C)C)C)NC=O

InChI

InChI=1S/C23H31N9O4/c1-29(2)8-6-7-24-23(36)20-27-19(13-32(20)5)28-22(35)18-10-16(12-31(18)4)26-21(34)17-9-15(25-14-33)11-30(17)3/h9-14H,6-8H2,1-5H3,(H,24,36)(H,25,33)(H,26,34)(H,28,35)

InChIKey

JXYJBURXQZGOEL-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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]+	498.25718	216.0
[M+Na]+	520.23912	219.6
[M-H]-	496.24262	225.5
[M+NH4]+	515.28372	222.3
[M+K]+	536.21306	218.6
[M+H-H2O]+	480.24716	205.1
[M+HCOO]-	542.24810	241.2
[M+CH3COO]-	556.26375	256.8
[M+Na-2H]-	518.22457	212.3
[M]+	497.24935	222.3
[M]-	497.25045	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.25718

216.0

[M+Na]+

520.23912

219.6

[M-H]-

496.24262

225.5

[M+NH4]+

515.28372

222.3

[M+K]+

536.21306

218.6

[M+H-H2O]+

480.24716

205.1

[M+HCOO]-

542.24810

241.2

[M+CH3COO]-

556.26375

256.8

[M+Na-2H]-

518.22457

212.3

[M]+

497.24935

222.3

[M]-

497.25045

222.3

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

1h-imidazole-2-carboxamide, n-[3-(dimethylamino)propyl]-4-[[[4-[[[4-(formylamino)-1-methyl-1h-pyrrol-2-yl]carbonyl]amino]-1-methyl-1h-pyrrol-2-yl]carbonyl]amino]-1-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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