PubChemLite - Avagacestat (C20H17ClF4N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)[C@H](CCC(F)(F)F)C(=O)N)Cl

InChI

InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1

InChIKey

XEAOPVUAMONVLA-QGZVFWFLSA-N

Compound name

(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide

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]+	521.06678	211.6
[M+Na]+	543.04872	219.0
[M-H]-	519.05222	216.0
[M+NH4]+	538.09332	216.1
[M+K]+	559.02266	214.3
[M+H-H2O]+	503.05676	199.6
[M+HCOO]-	565.05770	217.2
[M+CH3COO]-	579.07335	242.7
[M+Na-2H]-	541.03417	210.7
[M]+	520.05895	214.4
[M]-	520.06005	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.06678

211.6

[M+Na]+

543.04872

219.0

[M-H]-

519.05222

216.0

[M+NH4]+

538.09332

216.1

[M+K]+

559.02266

214.3

[M+H-H2O]+

503.05676

199.6

[M+HCOO]-

565.05770

217.2

[M+CH3COO]-

579.07335

242.7

[M+Na-2H]-

541.03417

210.7

[M]+

520.05895

214.4

[M]-

520.06005

214.4

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

Avagacestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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