PubChemLite - Schembl5927682 (C32H38Br2ClFN4O6S3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCCC2CCN(CC2)S(=O)(=O)C3=CC(=C(S3)Cl)Br)C4=C(C=C(C=N4)S(=O)(=O)N(CCC5=CC=C(C=C5)F)CC(=O)O)Br

InChI

InChI=1S/C32H38Br2ClFN4O6S3/c33-27-19-30(47-31(27)35)49(45,46)39-15-10-23(11-16-39)3-1-2-22-8-13-38(14-9-22)32-28(34)18-26(20-37-32)48(43,44)40(21-29(41)42)17-12-24-4-6-25(36)7-5-24/h4-7,18-20,22-23H,1-3,8-17,21H2,(H,41,42)

InChIKey

LAJJWTRBTMAVSG-UHFFFAOYSA-N

Compound name

2-[[5-bromo-6-[4-[3-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propyl]piperidin-1-yl]pyridin-3-yl]sulfonyl-[2-(4-fluorophenyl)ethyl]amino]acetic 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]+	883.00655	210.0
[M+Na]+	904.98849	214.1
[M-H]-	880.99199	218.9
[M+NH4]+	900.03309	210.0
[M+K]+	920.96243	199.0
[M+H-H2O]+	864.99653	218.4
[M+HCOO]-	926.99747	201.0
[M+CH3COO]-	941.01312	274.4
[M+Na-2H]-	902.97394	213.3
[M]+	881.99872	242.6
[M]-	881.99982	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.00655

210.0

[M+Na]+

904.98849

214.1

[M-H]-

880.99199

218.9

[M+NH4]+

900.03309

210.0

[M+K]+

920.96243

199.0

[M+H-H2O]+

864.99653

218.4

[M+HCOO]-

926.99747

201.0

[M+CH3COO]-

941.01312

274.4

[M+Na-2H]-

902.97394

213.3

[M]+

881.99872

242.6

[M]-

881.99982

242.6

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

Schembl5927682

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe