PubChemLite - (r)-pfi-2 (C23H25F4N3O3S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)[C@@H](CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F

InChI

InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1

InChIKey

JCKGSPAAPQRPBW-OAQYLSRUSA-N

Compound name

8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

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]+	500.16255	211.1
[M+Na]+	522.14449	214.5
[M-H]-	498.14799	211.1
[M+NH4]+	517.18909	216.7
[M+K]+	538.11843	207.6
[M+H-H2O]+	482.15253	199.4
[M+HCOO]-	544.15347	212.5
[M+CH3COO]-	558.16912	234.6
[M+Na-2H]-	520.12994	208.5
[M]+	499.15472	202.9
[M]-	499.15582	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.16255

211.1

[M+Na]+

522.14449

214.5

[M-H]-

498.14799

211.1

[M+NH4]+

517.18909

216.7

[M+K]+

538.11843

207.6

[M+H-H2O]+

482.15253

199.4

[M+HCOO]-

544.15347

212.5

[M+CH3COO]-

558.16912

234.6

[M+Na-2H]-

520.12994

208.5

[M]+

499.15472

202.9

[M]-

499.15582

202.9

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

(r)-pfi-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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