CID 3009487

4-[2-[ethyl(methyl)[?]yl]ethoxy]-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3h-2,1-benzothiazole 2,2-dioxide

Structural Information

Molecular Formula
C31H29N7O4S
SMILES
CCN1C2=C(C=CC=N2)N3C(=CN=C3C4=C1N=CC(=C4)CCOC5=CC=CC6=C5CS(=O)(=O)N6CC7=CC=[N+](C=C7)[O-])C
InChI
InChI=1S/C31H29N7O4S/c1-3-36-29-24(30-33-17-21(2)38(30)27-7-5-12-32-31(27)36)16-23(18-34-29)11-15-42-28-8-4-6-26-25(28)20-43(40,41)37(26)19-22-9-13-35(39)14-10-22/h4-10,12-14,16-18H,3,11,15,19-20H2,1-2H3
InChIKey
GAFJQXCHELLMAO-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]-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.2002 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.20748 249.0
[M+Na]+ 618.18942 258.6
[M-H]- 594.19292 255.7
[M+NH4]+ 613.23402 251.2
[M+K]+ 634.16336 248.5
[M+H-H2O]+ 578.19746 238.7
[M+HCOO]- 640.19840 253.6
[M+CH3COO]- 654.21405 252.7
[M+Na-2H]- 616.17487 249.0
[M]+ 595.19965 251.0
[M]- 595.20075 251.0
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.