PubChemLite - Pmid27998201-compound-5 (C23H27F2N3O2S2)

Structural Information

Molecular Formula

SMILES

CC#C[C@@H](C(OC1=CC=C(C=C1)SC)(F)F)N[C@@H](CSCC2CC2)C(=O)NC3(CC3)C#N

InChI

InChI=1S/C23H27F2N3O2S2/c1-3-4-20(23(24,25)30-17-7-9-18(31-2)10-8-17)27-19(14-32-13-16-5-6-16)21(29)28-22(15-26)11-12-22/h7-10,16,19-20,27H,5-6,11-14H2,1-2H3,(H,28,29)/t19-,20-/m0/s1

InChIKey

UKRDTRXIEUADJU-PMACEKPBSA-N

Compound name

(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfanyl)-2-[[(2S)-1,1-difluoro-1-(4-methylsulfanylphenoxy)pent-3-yn-2-yl]amino]propanamide

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]+	480.15856	183.8
[M+Na]+	502.14050	200.5
[M-H]-	478.14400	192.3
[M+NH4]+	497.18510	188.7
[M+K]+	518.11444	189.6
[M+H-H2O]+	462.14854	178.0
[M+HCOO]-	524.14948	188.5
[M+CH3COO]-	538.16513	248.0
[M+Na-2H]-	500.12595	185.7
[M]+	479.15073	185.2
[M]-	479.15183	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15856

183.8

[M+Na]+

502.14050

200.5

[M-H]-

478.14400

192.3

[M+NH4]+

497.18510

188.7

[M+K]+

518.11444

189.6

[M+H-H2O]+

462.14854

178.0

[M+HCOO]-

524.14948

188.5

[M+CH3COO]-

538.16513

248.0

[M+Na-2H]-

500.12595

185.7

[M]+

479.15073

185.2

[M]-

479.15183

185.2

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

Pmid27998201-compound-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe