PubChemLite - Pmid27998201-compound-7 (C24H21F2IN4O4S)

Structural Information

Molecular Formula

SMILES

C1CC1(C#N)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C4=C(C=C(C=N4)I)F)S(=O)(=O)C5=CC=CC=C5F

InChI

InChI=1S/C24H21F2IN4O4S/c25-16-3-1-2-4-19(16)36(34,35)15-10-18(21(32)30-23(13-28)5-6-23)31(12-15)22(33)24(7-8-24)20-17(26)9-14(27)11-29-20/h1-4,9,11,15,18H,5-8,10,12H2,(H,30,32)/t15-,18+/m1/s1

InChIKey

ZEFHIBBPLAGQMT-QAPCUYQASA-N

Compound name

(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodopyridin-2-yl)cyclopropanecarbonyl]-4-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

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]+	627.03688	210.5
[M+Na]+	649.01882	219.6
[M-H]-	625.02232	214.2
[M+NH4]+	644.06342	209.1
[M+K]+	664.99276	214.3
[M+H-H2O]+	609.02686	201.4
[M+HCOO]-	671.02780	215.5
[M+CH3COO]-	685.04345	250.4
[M+Na-2H]-	647.00427	202.0
[M]+	626.02905	210.2
[M]-	626.03015	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.03688

210.5

[M+Na]+

649.01882

219.6

[M-H]-

625.02232

214.2

[M+NH4]+

644.06342

209.1

[M+K]+

664.99276

214.3

[M+H-H2O]+

609.02686

201.4

[M+HCOO]-

671.02780

215.5

[M+CH3COO]-

685.04345

250.4

[M+Na-2H]-

647.00427

202.0

[M]+

626.02905

210.2

[M]-

626.03015

210.2

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

Pmid27998201-compound-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe