CID 5327110

(4r,2s)-5'-(4-(4-chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline

Structural Information

Molecular Formula

SMILES

C1[C@H](CN[C@@H]1CNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)OCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1

InChIKey

RLNNFNGBXLTQOB-RBUKOAKNSA-N

Compound name

N-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 431.10703 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

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]+	432.11431	198.7
[M+Na]+	454.09625	205.7
[M-H]-	430.09975	205.1
[M+NH4]+	449.14085	208.6
[M+K]+	470.07019	198.0
[M+H-H2O]+	414.10429	190.2
[M+HCOO]-	476.10523	206.7
[M+CH3COO]-	490.12088	206.7
[M+Na-2H]-	452.08170	200.7
[M]+	431.10648	201.1
[M]-	431.10758	201.1

Literature stripe

Patent stripe