CID 1083189

606954-52-3

Structural Information

Molecular Formula
C23H22N4O3S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCC4)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C23H22N4O3S/c1-15-8-7-13-26-21(15)25-22-18(23(26)28)14-19(20(24)27(22)16-9-5-6-10-16)31(29,30)17-11-3-2-4-12-17/h2-4,7-8,11-14,16,24H,5-6,9-10H2,1H3
InChIKey
JVYCSTGTBAUIRV-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-cyclopentyl-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

434.14127 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14855 200.4
[M+Na]+ 457.13049 216.4
[M+NH4]+ 452.17509 207.1
[M+K]+ 473.10443 208.4
[M-H]- 433.13399 205.7
[M+Na-2H]- 455.11594 208.7
[M]+ 434.14072 204.7
[M]- 434.14182 204.7
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.