CID 364460

Dimacrone

Structural Information

Molecular Formula
C28H23N5O6S
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)COC(=O)C3=CC=CC4=C3NC5=CC=CC=C5C4=O)C
InChI
InChI=1S/C28H23N5O6S/c1-16-14-17(2)30-28(29-16)33-40(37,38)19-12-10-18(11-13-19)31-24(34)15-39-27(36)22-8-5-7-21-25(22)32-23-9-4-3-6-20(23)26(21)35/h3-14H,15H2,1-2H3,(H,31,34)(H,32,35)(H,29,30,33)
InChIKey
FQBPSNDGSYTJBT-UHFFFAOYSA-N
Compound name
[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1369 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.14418 228.8
[M+Na]+ 580.12612 235.6
[M-H]- 556.12962 235.2
[M+NH4]+ 575.17072 229.1
[M+K]+ 596.10006 229.2
[M+H-H2O]+ 540.13416 216.9
[M+HCOO]- 602.13510 239.6
[M+CH3COO]- 616.15075 252.6
[M+Na-2H]- 578.11157 235.5
[M]+ 557.13635 234.1
[M]- 557.13745 234.1
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.