PubChemLite - 7,9-dibromo-n-(5-guanidinopentyl)-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide (C16H23Br2N5O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(C2(CC(=NO2)C(=O)NCCCCCN=C(N)N)C=C1Br)O)Br

InChI

InChI=1S/C16H23Br2N5O4/c1-26-12-9(17)7-16(13(24)11(12)18)8-10(23-27-16)14(25)21-5-3-2-4-6-22-15(19)20/h7,13,24H,2-6,8H2,1H3,(H,21,25)(H4,19,20,22)

InChIKey

GCYSDIFCRYTRFB-UHFFFAOYSA-N

Compound name

7,9-dibromo-N-[5-(diaminomethylideneamino)pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-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]+	508.01898	188.1
[M+Na]+	530.00092	193.5
[M-H]-	506.00442	193.7
[M+NH4]+	525.04552	199.2
[M+K]+	545.97486	177.8
[M+H-H2O]+	490.00896	190.8
[M+HCOO]-	552.00990	200.8
[M+CH3COO]-	566.02555	239.0
[M+Na-2H]-	527.98637	189.1
[M]+	507.01115	220.2
[M]-	507.01225	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.01898

188.1

[M+Na]+

530.00092

193.5

[M-H]-

506.00442

193.7

[M+NH4]+

525.04552

199.2

[M+K]+

545.97486

177.8

[M+H-H2O]+

490.00896

190.8

[M+HCOO]-

552.00990

200.8

[M+CH3COO]-

566.02555

239.0

[M+Na-2H]-

527.98637

189.1

[M]+

507.01115

220.2

[M]-

507.01225

220.2

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

7,9-dibromo-n-(5-guanidinopentyl)-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe