CID 1393058

606953-12-2

Structural Information

Molecular Formula
C25H26N4O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)C5CCCCC5
InChI
InChI=1S/C25H26N4O3S/c1-16-10-12-19(13-11-16)33(31,32)21-15-20-24(29(22(21)26)18-8-4-3-5-9-18)27-23-17(2)7-6-14-28(23)25(20)30/h6-7,10-15,18,26H,3-5,8-9H2,1-2H3
InChIKey
FVJXDTBNSYDNFS-UHFFFAOYSA-N
Compound name
7-cyclohexyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-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

8
References

0
Patents

462.17258 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17986 208.6
[M+Na]+ 485.16180 225.5
[M+NH4]+ 480.20640 215.1
[M+K]+ 501.13574 215.1
[M-H]- 461.16530 214.5
[M+Na-2H]- 483.14725 217.2
[M]+ 462.17203 213.3
[M]- 462.17313 213.3
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.