CID 3838807

606951-05-7

Structural Information

Molecular Formula
C24H24ClN5O4S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCN4CCOCC4)S(=O)(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H24ClN5O4S/c1-16-3-2-8-30-22(16)27-23-19(24(30)31)15-20(35(32,33)18-6-4-17(25)5-7-18)21(26)29(23)10-9-28-11-13-34-14-12-28/h2-8,15,26H,9-14H2,1H3
InChIKey
XUHOQUHNTYFNOR-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyl-6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1238 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.13108 219.2
[M+Na]+ 536.11302 236.8
[M+NH4]+ 531.15762 224.6
[M+K]+ 552.08696 226.7
[M-H]- 512.11652 225.3
[M+Na-2H]- 534.09847 226.4
[M]+ 513.12325 224.3
[M]- 513.12435 224.3
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

No patent data available for this compound.