PubChemLite - 132418-37-2 (C28H27ClN6O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NC5=CC(=C(C(=C5)OC)OC)OC)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C28H27ClN6O4S/c1-15-32-33-23-13-30-25(17-7-5-6-8-19(17)29)24-18-9-10-34(14-22(18)40-27(24)35(15)23)28(36)31-16-11-20(37-2)26(39-4)21(12-16)38-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,31,36)

InChIKey

RAJIFZCRIPWFPR-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-(3,4,5-trimethoxyphenyl)-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-carboxamide

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]+	579.15758	238.6
[M+Na]+	601.13952	249.7
[M-H]-	577.14302	248.0
[M+NH4]+	596.18412	244.1
[M+K]+	617.11346	247.6
[M+H-H2O]+	561.14756	227.8
[M+HCOO]-	623.14850	244.4
[M+CH3COO]-	637.16415	245.1
[M+Na-2H]-	599.12497	235.0
[M]+	578.14975	247.0
[M]-	578.15085	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.15758

238.6

[M+Na]+

601.13952

249.7

[M-H]-

577.14302

248.0

[M+NH4]+

596.18412

244.1

[M+K]+

617.11346

247.6

[M+H-H2O]+

561.14756

227.8

[M+HCOO]-

623.14850

244.4

[M+CH3COO]-

637.16415

245.1

[M+Na-2H]-

599.12497

235.0

[M]+

578.14975

247.0

[M]-

578.15085

247.0

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

132418-37-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe