PubChemLite - Kn-62 (C38H35N5O6S2)

Structural Information

Molecular Formula

SMILES

CN([C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1

InChIKey

RJVLFQBBRSMWHX-DHUJRADRSA-N

Compound name

[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

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]+	722.21018	243.2
[M+Na]+	744.19212	258.1
[M+NH4]+	739.23672	246.9
[M+K]+	760.16606	248.5
[M-H]-	720.19562	251.0
[M+Na-2H]-	742.17757	256.6
[M]+	721.20235	248.5
[M]-	721.20345	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.21018

243.2

[M+Na]+

744.19212

258.1

[M+NH4]+

739.23672

246.9

[M+K]+

760.16606

248.5

[M-H]-

720.19562

251.0

[M+Na-2H]-

742.17757

256.6

[M]+

721.20235

248.5

[M]-

721.20345

248.5

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

Kn-62

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe