PubChemLite - Schembl5927623 (C29H39Br2ClN4O6S3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)(C(=O)O)NS(=O)(=O)C2=CC(=C(N=C2)N3CCC(CC3)CCCC4CCN(CC4)S(=O)(=O)C5=CC(=C(S5)Cl)Br)Br

InChI

InChI=1S/C29H39Br2ClN4O6S3/c30-23-18-25(43-26(23)32)45(41,42)36-15-9-21(10-16-36)6-4-5-20-7-13-35(14-8-20)27-24(31)17-22(19-33-27)44(39,40)34-29(28(37)38)11-2-1-3-12-29/h17-21,34H,1-16H2,(H,37,38)

InChIKey

AJKIDIQTTXGMQP-UHFFFAOYSA-N

Compound name

1-[[5-bromo-6-[4-[3-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propyl]piperidin-1-yl]pyridin-3-yl]sulfonylamino]cyclohexane-1-carboxylic acid

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]+	829.01598	197.0
[M+Na]+	850.99792	200.3
[M-H]-	827.00142	205.0
[M+NH4]+	846.04252	199.5
[M+K]+	866.97186	185.7
[M+H-H2O]+	811.00596	207.7
[M+HCOO]-	873.00690	186.4
[M+CH3COO]-	887.02255	264.9
[M+Na-2H]-	848.98337	202.7
[M]+	828.00815	226.8
[M]-	828.00925	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.01598

197.0

[M+Na]+

850.99792

200.3

[M-H]-

827.00142

205.0

[M+NH4]+

846.04252

199.5

[M+K]+

866.97186

185.7

[M+H-H2O]+

811.00596

207.7

[M+HCOO]-

873.00690

186.4

[M+CH3COO]-

887.02255

264.9

[M+Na-2H]-

848.98337

202.7

[M]+

828.00815

226.8

[M]-

828.00925

226.8

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

Schembl5927623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe