CID 3871207

607383-61-9

Structural Information

Molecular Formula
C22H22N4O5S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O5S/c1-15-6-5-9-26-20(15)24-21-17(22(26)28)14-18(19(23)25(21)10-12-31-13-11-27)32(29,30)16-7-3-2-4-8-16/h2-9,14,23,27H,10-13H2,1H3
InChIKey
OIWIQVATCLSCAB-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-[2-(2-hydroxyethoxy)ethyl]-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

454.1311 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13838 206.2
[M+Na]+ 477.12032 221.6
[M+NH4]+ 472.16492 210.7
[M+K]+ 493.09426 212.8
[M-H]- 453.12382 208.5
[M+Na-2H]- 475.10577 212.7
[M]+ 454.13055 209.5
[M]- 454.13165 209.5
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.