PubChemLite - Purealidin a (C17H22Br2N6O3)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1Br)OCCCN)Br)C/C(=N\O)/C(=O)NCCC2=CN=C(N2)N

InChI

InChI=1S/C17H22Br2N6O3/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11/h6-7,9,27H,1-5,8,20H2,(H,22,26)(H3,21,23,24)/b25-14+

InChIKey

VZDKEGKTDBWXJY-AFUMVMLFSA-N

Compound name

(2E)-N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-hydroxyiminopropanamide

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]+	517.01928	187.6
[M+Na]+	539.00122	192.5
[M-H]-	515.00472	191.9
[M+NH4]+	534.04582	196.1
[M+K]+	554.97516	174.7
[M+H-H2O]+	499.00926	188.8
[M+HCOO]-	561.01020	200.9
[M+CH3COO]-	575.02585	239.2
[M+Na-2H]-	536.98667	187.6
[M]+	516.01145	218.4
[M]-	516.01255	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.01928

187.6

[M+Na]+

539.00122

192.5

[M-H]-

515.00472

191.9

[M+NH4]+

534.04582

196.1

[M+K]+

554.97516

174.7

[M+H-H2O]+

499.00926

188.8

[M+HCOO]-

561.01020

200.9

[M+CH3COO]-

575.02585

239.2

[M+Na-2H]-

536.98667

187.6

[M]+

516.01145

218.4

[M]-

516.01255

218.4

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

Purealidin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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