PubChemLite - 1h-imidazole-2-carboxamide, n-[2-[[[2-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1h-imidazol-4-yl]amino]carbonyl]-1-methyl-1h-imidazol-4-yl]-4-(formylamino)-1-methyl- (C21H29N11O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=N3)C(=O)NCCCN(C)C)C)C)NC=O

InChI

InChI=1S/C21H29N11O4/c1-29(2)8-6-7-22-19(34)16-25-14(10-31(16)4)27-21(36)18-26-15(11-32(18)5)28-20(35)17-24-13(23-12-33)9-30(17)3/h9-12H,6-8H2,1-5H3,(H,22,34)(H,23,33)(H,27,36)(H,28,35)

InChIKey

MBOQWLKURPPKEF-UHFFFAOYSA-N

Compound name

N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-formamido-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]+	500.24768	212.7
[M+Na]+	522.22962	217.2
[M-H]-	498.23312	220.8
[M+NH4]+	517.27422	216.5
[M+K]+	538.20356	216.1
[M+H-H2O]+	482.23766	201.4
[M+HCOO]-	544.23860	236.1
[M+CH3COO]-	558.25425	256.3
[M+Na-2H]-	520.21507	210.4
[M]+	499.23985	219.4
[M]-	499.24095	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.24768

212.7

[M+Na]+

522.22962

217.2

[M-H]-

498.23312

220.8

[M+NH4]+

517.27422

216.5

[M+K]+

538.20356

216.1

[M+H-H2O]+

482.23766

201.4

[M+HCOO]-

544.23860

236.1

[M+CH3COO]-

558.25425

256.3

[M+Na-2H]-

520.21507

210.4

[M]+

499.23985

219.4

[M]-

499.24095

219.4

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-[2-[[[2-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1h-imidazol-4-yl]amino]carbonyl]-1-methyl-1h-imidazol-4-yl]-4-(formylamino)-1-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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