Deltasonamide 1 (C30H39ClN6O4S2)

Structural Information

Molecular Formula

SMILES

CNC1=NC=CC(=N1)CN(CC2CCNCC2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N(CC4=CC=C(C=C4)Cl)C5CCCC5

InChI

InChI=1S/C30H39ClN6O4S2/c1-32-30-34-19-16-26(35-30)22-36(20-24-14-17-33-18-15-24)42(38,39)28-10-12-29(13-11-28)43(40,41)37(27-4-2-3-5-27)21-23-6-8-25(31)9-7-23/h6-13,16,19,24,27,33H,2-5,14-15,17-18,20-22H2,1H3,(H,32,34,35)

InChIKey

FWBBCSKXUXMTJY-UHFFFAOYSA-N

Compound name

4-N-[(4-chlorophenyl)methyl]-4-N-cyclopentyl-1-N-[[2-(methylamino)pyrimidin-4-yl]methyl]-1-N-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide

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]+	647.223526	238.7
[M+Na]+	669.205468	238.4
[M-H]-	645.208974	248.8
[M+NH4]+	664.250073	237.1
[M+K]+	685.179408	232.2
[M+H-H2O]+	629.213510	228.4
[M+HCOO]-	691.214451	238.6
[M+CH3COO]-	705.230101	265.1
[M+Na-2H]-	667.190916	240.4
[M]+	646.21570142	238.3
[M]-	646.21679858	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.223526

238.7

[M+Na]+

669.205468

238.4

[M-H]-

645.208974

248.8

[M+NH4]+

664.250073

237.1

[M+K]+

685.179408

232.2

[M+H-H2O]+

629.213510

228.4

[M+HCOO]-

691.214451

238.6

[M+CH3COO]-

705.230101

265.1

[M+Na-2H]-

667.190916

240.4

[M]+

646.21570142

238.3

[M]-

646.21679858

238.3

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

Deltasonamide 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe