CID 3076800

132418-64-5

Structural Information

Molecular Formula
C23H24ClN7O4S2
SMILES
CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=O)NS(=O)(=O)N5CCOCC5)C(=NC2)C6=CC=CC=C6Cl
InChI
InChI=1S/C23H24ClN7O4S2/c1-14-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-6-7-29(13-18(16)36-22(20)31(14)19)23(32)28-37(33,34)30-8-10-35-11-9-30/h2-5H,6-13H2,1H3,(H,28,32)
InChIKey
FKLMICSXIBTPHY-UHFFFAOYSA-N
Compound name
9-(2-chlorophenyl)-3-methyl-N-morpholin-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

561.102 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.10928 225.9
[M+Na]+ 584.09122 235.3
[M-H]- 560.09472 233.0
[M+NH4]+ 579.13582 229.4
[M+K]+ 600.06516 234.2
[M+H-H2O]+ 544.09926 217.0
[M+HCOO]- 606.10020 222.7
[M+CH3COO]- 620.11585 231.1
[M+Na-2H]- 582.07667 224.5
[M]+ 561.10145 228.2
[M]- 561.10255 228.2
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