CID 3078945

123277-33-8

Structural Information

Molecular Formula
C24H24ClN3O5S2
SMILES
CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)OC(=O)C34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=CC=N6
InChI
InChI=1S/C24H24ClN3O5S2/c1-28-19(22(29)27-18-4-2-3-5-26-18)20(21-16(35(28,31)32)9-17(25)34-21)33-23(30)24-10-13-6-14(11-24)8-15(7-13)12-24/h2-5,9,13-15H,6-8,10-12H2,1H3,(H,26,27,29)
InChIKey
AWDLXVOASZJACC-UHFFFAOYSA-N
Compound name
[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] adamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.0846 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.09188 200.8
[M+Na]+ 556.07382 203.5
[M-H]- 532.07732 198.3
[M+NH4]+ 551.11842 215.7
[M+K]+ 572.04776 201.0
[M+H-H2O]+ 516.08186 195.0
[M+HCOO]- 578.08280 190.9
[M+CH3COO]- 592.09845 204.8
[M+Na-2H]- 554.05927 210.7
[M]+ 533.08405 210.7
[M]- 533.08515 210.7
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.