PubChemLite - Chembl438799 (C26H28BrClN4O5S)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C(=N1)Br)S(=O)(=O)NC2=CC(=CC=C2)N3C[C@H](CC3=O)C4=CC(=C(C=C4)OC)OC5CCCC5)Cl

InChI

InChI=1S/C26H28BrClN4O5S/c1-31-26(28)24(25(27)29-31)38(34,35)30-18-6-5-7-19(14-18)32-15-17(13-23(32)33)16-10-11-21(36-2)22(12-16)37-20-8-3-4-9-20/h5-7,10-12,14,17,20,30H,3-4,8-9,13,15H2,1-2H3/t17-/m0/s1

InChIKey

FVHHUNAXXJMXOU-KRWDZBQOSA-N

Compound name

3-bromo-5-chloro-N-[3-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]phenyl]-1-methylpyrazole-4-sulfonamide

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]+	623.07253	230.4
[M+Na]+	645.05447	240.6
[M-H]-	621.05797	246.4
[M+NH4]+	640.09907	239.4
[M+K]+	661.02841	229.3
[M+H-H2O]+	605.06251	229.7
[M+HCOO]-	667.06345	237.9
[M+CH3COO]-	681.07910	239.8
[M+Na-2H]-	643.03992	224.4
[M]+	622.06470	254.0
[M]-	622.06580	254.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.07253

230.4

[M+Na]+

645.05447

240.6

[M-H]-

621.05797

246.4

[M+NH4]+

640.09907

239.4

[M+K]+

661.02841

229.3

[M+H-H2O]+

605.06251

229.7

[M+HCOO]-

667.06345

237.9

[M+CH3COO]-

681.07910

239.8

[M+Na-2H]-

643.03992

224.4

[M]+

622.06470

254.0

[M]-

622.06580

254.0

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

Chembl438799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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