PubChemLite - Bn 50739 (C28H26ClN5O2S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)CSC5=CC(=C(C=C5)OC)OC)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C28H26ClN5O2S3/c1-16-31-32-24-13-30-27(18-6-4-5-7-20(18)29)26-19-10-11-33(14-23(19)39-28(26)34(16)24)25(37)15-38-17-8-9-21(35-2)22(12-17)36-3/h4-9,12H,10-11,13-15H2,1-3H3

InChIKey

MRVWRDZEYURFSW-UHFFFAOYSA-N

Compound name

1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanethione

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]+	596.10098	234.2
[M+Na]+	618.08292	247.9
[M+NH4]+	613.12752	240.9
[M+K]+	634.05686	237.8
[M-H]-	594.08642	239.1
[M+Na-2H]-	616.06837	237.9
[M]+	595.09315	239.3
[M]-	595.09425	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.10098

234.2

[M+Na]+

618.08292

247.9

[M+NH4]+

613.12752

240.9

[M+K]+

634.05686

237.8

[M-H]-

594.08642

239.1

[M+Na-2H]-

616.06837

237.9

[M]+

595.09315

239.3

[M]-

595.09425

239.3

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

Bn 50739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe