PubChemLite - Nsc622170 (C22H24Br2N10O2)

Structural Information

Molecular Formula

SMILES

C1=C(NC=C1Br)C(=O)NCC2C(C(C2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br

InChI

InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)

InChIKey

YPZNLFZLPZWWAD-UHFFFAOYSA-N

Compound name

N-[[2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-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]+	619.05232	191.2
[M+Na]+	641.03426	194.2
[M-H]-	617.03776	199.9
[M+NH4]+	636.07886	191.3
[M+K]+	657.00820	182.3
[M+H-H2O]+	601.04230	189.6
[M+HCOO]-	663.04324	201.6
[M+CH3COO]-	677.05889	197.4
[M+Na-2H]-	639.01971	187.6
[M]+	618.04449	223.4
[M]-	618.04559	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.05232

191.2

[M+Na]+

641.03426

194.2

[M-H]-

617.03776

199.9

[M+NH4]+

636.07886

191.3

[M+K]+

657.00820

182.3

[M+H-H2O]+

601.04230

189.6

[M+HCOO]-

663.04324

201.6

[M+CH3COO]-

677.05889

197.4

[M+Na-2H]-

639.01971

187.6

[M]+

618.04449

223.4

[M]-

618.04559

223.4

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

Nsc622170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe