PubChemLite - Kdi-792 (C22H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

C1[C@H](CN([C@@H]1/C=C\CCCC(=O)O)CC2=CN=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H26ClN3O4S/c23-18-8-10-21(11-9-18)31(29,30)25-19-13-20(6-2-1-3-7-22(27)28)26(16-19)15-17-5-4-12-24-14-17/h2,4-6,8-12,14,19-20,25H,1,3,7,13,15-16H2,(H,27,28)/b6-2-/t19-,20-/m1/s1

InChIKey

QOGAFDXRUCVFGM-BBNLEYJNSA-N

Compound name

(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic 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]+	464.14055	209.2
[M+Na]+	486.12249	214.2
[M-H]-	462.12599	214.5
[M+NH4]+	481.16709	216.6
[M+K]+	502.09643	206.5
[M+H-H2O]+	446.13053	200.5
[M+HCOO]-	508.13147	216.6
[M+CH3COO]-	522.14712	226.8
[M+Na-2H]-	484.10794	206.9
[M]+	463.13272	212.2
[M]-	463.13382	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.14055

209.2

[M+Na]+

486.12249

214.2

[M-H]-

462.12599

214.5

[M+NH4]+

481.16709

216.6

[M+K]+

502.09643

206.5

[M+H-H2O]+

446.13053

200.5

[M+HCOO]-

508.13147

216.6

[M+CH3COO]-

522.14712

226.8

[M+Na-2H]-

484.10794

206.9

[M]+

463.13272

212.2

[M]-

463.13382

212.2

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

Kdi-792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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