PubChemLite - 132442-67-2 (C28H22ClN7O2S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NS(=O)(=O)C5=CC=NC6=CC=CC=C65)C(=NC2)C7=CC=CC=C7Cl

InChI

InChI=1S/C28H22ClN7O2S3/c1-16-32-33-24-14-31-26(17-6-2-4-8-20(17)29)25-19-11-13-35(15-22(19)40-27(25)36(16)24)28(39)34-41(37,38)23-10-12-30-21-9-5-3-7-18(21)23/h2-10,12H,11,13-15H2,1H3,(H,34,39)

InChIKey

WDHOCJKCSVPNIJ-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-quinolin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	620.07582	239.5
[M+Na]+	642.05776	251.8
[M-H]-	618.06126	246.7
[M+NH4]+	637.10236	243.9
[M+K]+	658.03170	247.3
[M+H-H2O]+	602.06580	233.3
[M+HCOO]-	664.06674	235.0
[M+CH3COO]-	678.08239	244.3
[M+Na-2H]-	640.04321	241.1
[M]+	619.06799	243.7
[M]-	619.06909	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.07582

239.5

[M+Na]+

642.05776

251.8

[M-H]-

618.06126

246.7

[M+NH4]+

637.10236

243.9

[M+K]+

658.03170

247.3

[M+H-H2O]+

602.06580

233.3

[M+HCOO]-

664.06674

235.0

[M+CH3COO]-

678.08239

244.3

[M+Na-2H]-

640.04321

241.1

[M]+

619.06799

243.7

[M]-

619.06909

243.7

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

132442-67-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe