CID 3009476

Schembl14418920

Structural Information

Molecular Formula
C25H24N6O3S
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=C6CNS(=O)(=O)C6=CC=C5)C
InChI
InChI=1S/C25H24N6O3S/c1-3-30-23-18(24-27-13-16(2)31(24)20-6-5-10-26-25(20)30)12-17(14-28-23)9-11-34-21-7-4-8-22-19(21)15-29-35(22,32)33/h4-8,10,12-14,29H,3,9,11,15H2,1-2H3
InChIKey
JDUBWEWNAQTULP-UHFFFAOYSA-N
Compound name
4-[2-(13-ethyl-3-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

488.16306 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17034 220.2
[M+Na]+ 511.15228 232.7
[M-H]- 487.15578 225.1
[M+NH4]+ 506.19688 229.2
[M+K]+ 527.12622 227.1
[M+H-H2O]+ 471.16032 209.3
[M+HCOO]- 533.16126 227.2
[M+CH3COO]- 547.17691 227.1
[M+Na-2H]- 509.13773 219.5
[M]+ 488.16251 224.7
[M]- 488.16361 224.7
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.