CID 3076802

132442-67-2

Structural Information

Molecular Formula
C28H22ClN7O2S3
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

compound 2d structure
1
Annotation Hits

0
References

2
Patents

619.06854 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.07582 235.6
[M+Na]+ 642.05776 249.1
[M+NH4]+ 637.10236 241.6
[M+K]+ 658.03170 240.0
[M-H]- 618.06126 240.1
[M+Na-2H]- 640.04321 240.5
[M]+ 619.06799 240.5
[M]- 619.06909 240.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe