PubChemLite - Chembl162880 (C26H31Br3N4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=[N+](C=C3Br)[O-])Br)C)\C4=CC=C(C=C4)Br

InChI

InChI=1S/C26H31Br3N4O3/c1-3-36-30-24(18-4-6-20(27)7-5-18)19-8-12-32(13-9-19)26(2)10-14-31(15-11-26)25(34)23-21(28)16-33(35)17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b30-24+

InChIKey

GBZPWPDNOXXZSC-BGABXYSRSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dibromo-1-oxidopyridin-1-ium-4-yl)methanone

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]+	685.00188	206.9
[M+Na]+	706.98382	207.8
[M-H]-	682.98732	213.3
[M+NH4]+	702.02842	211.7
[M+K]+	722.95776	192.2
[M+H-H2O]+	666.99186	221.7
[M+HCOO]-	728.99280	209.2
[M+CH3COO]-	743.00845	248.8
[M+Na-2H]-	704.96927	205.9
[M]+	683.99405	244.8
[M]-	683.99515	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.00188

206.9

[M+Na]+

706.98382

207.8

[M-H]-

682.98732

213.3

[M+NH4]+

702.02842

211.7

[M+K]+

722.95776

192.2

[M+H-H2O]+

666.99186

221.7

[M+HCOO]-

728.99280

209.2

[M+CH3COO]-

743.00845

248.8

[M+Na-2H]-

704.96927

205.9

[M]+

683.99405

244.8

[M]-

683.99515

244.8

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

Chembl162880

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe