PubChemLite - Schembl4840515 (C24H30BrClN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N(C1=C(C=C(C=C1)Br)C(=O)NCC(=O)NCC2CCN(CC2)CC3=CC=C(C=C3)Cl)S(=O)(=O)C

InChI

InChI=1S/C24H30BrClN4O6S2/c1-37(33,34)30(38(2,35)36)22-8-5-19(25)13-21(22)24(32)28-15-23(31)27-14-17-9-11-29(12-10-17)16-18-3-6-20(26)7-4-18/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,27,31)(H,28,32)

InChIKey

ZUBWYCSIXSXFSA-UHFFFAOYSA-N

Compound name

2-[bis(methylsulfonyl)amino]-5-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide

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]+	649.05513	213.5
[M+Na]+	671.03707	217.7
[M-H]-	647.04057	222.6
[M+NH4]+	666.08167	217.6
[M+K]+	687.01101	204.4
[M+H-H2O]+	631.04511	210.7
[M+HCOO]-	693.04605	214.7
[M+CH3COO]-	707.06170	259.2
[M+Na-2H]-	669.02252	217.8
[M]+	648.04730	235.1
[M]-	648.04840	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.05513

213.5

[M+Na]+

671.03707

217.7

[M-H]-

647.04057

222.6

[M+NH4]+

666.08167

217.6

[M+K]+

687.01101

204.4

[M+H-H2O]+

631.04511

210.7

[M+HCOO]-

693.04605

214.7

[M+CH3COO]-

707.06170

259.2

[M+Na-2H]-

669.02252

217.8

[M]+

648.04730

235.1

[M]-

648.04840

235.1

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

Schembl4840515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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