CID 1033183

606963-18-2

Structural Information

Molecular Formula
C24H24N4O3S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C24H24N4O3S/c1-16-9-8-14-27-22(16)26-23-19(24(27)29)15-20(32(30,31)18-12-6-3-7-13-18)21(25)28(23)17-10-4-2-5-11-17/h3,6-9,12-15,17,25H,2,4-5,10-11H2,1H3
InChIKey
CCARVIMNFBVACB-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-cyclohexyl-6-imino-11-methyl-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

2
References

0
Patents

448.15692 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16420 203.3
[M+Na]+ 471.14614 220.1
[M+NH4]+ 466.19074 210.0
[M+K]+ 487.12008 209.7
[M-H]- 447.14964 209.2
[M+Na-2H]- 469.13159 212.5
[M]+ 448.15637 208.0
[M]- 448.15747 208.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.