CID 4238324

354119-10-1

Structural Information

Molecular Formula
C25H26N6O3S2
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=C(S3)N=C5CCCCCC5=C4)N)C
InChI
InChI=1S/C25H26N6O3S2/c1-14-12-15(2)28-25(27-14)31-36(33,34)18-10-8-17(9-11-18)29-23(32)22-21(26)19-13-16-6-4-3-5-7-20(16)30-24(19)35-22/h8-13H,3-7,26H2,1-2H3,(H,29,32)(H,27,28,31)
InChIKey
LQBXOXIMHZRTRV-UHFFFAOYSA-N
Compound name
6-amino-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.15076 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.15804 227.4
[M+Na]+ 545.13998 233.6
[M-H]- 521.14348 235.4
[M+NH4]+ 540.18458 232.5
[M+K]+ 561.11392 231.8
[M+H-H2O]+ 505.14802 218.6
[M+HCOO]- 567.14896 235.0
[M+CH3COO]- 581.16461 232.8
[M+Na-2H]- 543.12543 229.5
[M]+ 522.15021 227.0
[M]- 522.15131 227.0
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.