PubChemLite - 119646-52-5 (C21H31BrClN7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)Br)O)CNCCN(C)CCNC(=O)C2=C(N=C(C(=N2)Cl)N)N

InChI

InChI=1S/C21H31BrClN7O2/c1-21(2,3)13-9-12(16(31)14(22)10-13)11-26-5-7-30(4)8-6-27-20(32)15-18(24)29-19(25)17(23)28-15/h9-10,26,31H,5-8,11H2,1-4H3,(H,27,32)(H4,24,25,29)

InChIKey

BOOGSGUHOOWQBH-UHFFFAOYSA-N

Compound name

3,5-diamino-N-[2-[2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylamino]ethyl-methylamino]ethyl]-6-chloropyrazine-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]+	528.14838	221.3
[M+Na]+	550.13032	220.4
[M+NH4]+	545.17492	221.2
[M+K]+	566.10426	221.3
[M-H]-	526.13382	222.6
[M+Na-2H]-	548.11577	220.7
[M]+	527.14055	220.2
[M]-	527.14165	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.14838

221.3

[M+Na]+

550.13032

220.4

[M+NH4]+

545.17492

221.2

[M+K]+

566.10426

221.3

[M-H]-

526.13382

222.6

[M+Na-2H]-

548.11577

220.7

[M]+

527.14055

220.2

[M]-

527.14165

220.2

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

119646-52-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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