CID 3009475

5-[2-[ethyl(methyl)[?]yl]ethoxy]-3,4-dihydro-1h-2$l^{6},1-benzothiazine 2,2-dioxide

Structural Information

Molecular Formula
C26H26N6O3S
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5CCS(=O)(=O)N6)C
InChI
InChI=1S/C26H26N6O3S/c1-3-31-24-20(25-28-15-17(2)32(25)22-7-5-11-27-26(22)31)14-18(16-29-24)9-12-35-23-8-4-6-21-19(23)10-13-36(33,34)30-21/h4-8,11,14-16,30H,3,9-10,12-13H2,1-2H3
InChIKey
QBRWWQRZDDLVFA-UHFFFAOYSA-N
Compound name
5-[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]-3,4-dihydro-1H-2lambda6,1-benzothiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.1787 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.18598 224.6
[M+Na]+ 525.16792 235.6
[M-H]- 501.17142 227.8
[M+NH4]+ 520.21252 230.8
[M+K]+ 541.14186 229.9
[M+H-H2O]+ 485.17596 211.9
[M+HCOO]- 547.17690 228.6
[M+CH3COO]- 561.19255 229.9
[M+Na-2H]- 523.15337 225.8
[M]+ 502.17815 226.7
[M]- 502.17925 226.7
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.