PubChemLite - L-873724 (C23H26F3N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)NCC#N)N[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)C(F)(F)F

InChI

InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1

InChIKey

VYFDSJLOCIGIKP-SFTDATJTSA-N

Compound name

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

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]+	482.17198	203.8
[M+Na]+	504.15392	209.0
[M+NH4]+	499.19852	202.8
[M+K]+	520.12786	200.8
[M-H]-	480.15742	193.9
[M+Na-2H]-	502.13937	203.7
[M]+	481.16415	200.9
[M]-	481.16525	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17198

203.8

[M+Na]+

504.15392

209.0

[M+NH4]+

499.19852

202.8

[M+K]+

520.12786

200.8

[M-H]-

480.15742

193.9

[M+Na-2H]-

502.13937

203.7

[M]+

481.16415

200.9

[M]-

481.16525

200.9

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

L-873724

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe