PubChemLite - 132418-54-3 (C28H22ClN7S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC6=CC=CC=C6N=C5)C(=NC2)C7=CC=CC=C7Cl

InChI

InChI=1S/C28H22ClN7S2/c1-16-33-34-24-14-31-26(19-7-3-4-8-21(19)29)25-20-10-11-35(15-23(20)38-27(25)36(16)24)28(37)32-18-12-17-6-2-5-9-22(17)30-13-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,32,37)

InChIKey

SQLNSHJRDGFKBR-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-quinolin-3-yl-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]+	556.11398	225.8
[M+Na]+	578.09592	241.4
[M+NH4]+	573.14052	233.3
[M+K]+	594.06986	232.1
[M-H]-	554.09942	231.9
[M+Na-2H]-	576.08137	231.7
[M]+	555.10615	231.1
[M]-	555.10725	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.11398

225.8

[M+Na]+

578.09592

241.4

[M+NH4]+

573.14052

233.3

[M+K]+

594.06986

232.1

[M-H]-

554.09942

231.9

[M+Na-2H]-

576.08137

231.7

[M]+

555.10615

231.1

[M]-

555.10725

231.1

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

132418-54-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe