CID 3078941

123253-05-4

Structural Information

Molecular Formula
C29H41N3O5S2
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=C(N(S(=O)(=O)C2=C1SC=C2)C)C(=O)NC3=CC=CC=N3
InChI
InChI=1S/C29H41N3O5S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(33)37-27-26(29(34)31-24-18-16-17-21-30-24)32(2)39(35,36)23-20-22-38-28(23)27/h16-18,20-22H,3-15,19H2,1-2H3,(H,30,31,34)
InChIKey
YWIXVCULZRFYEG-UHFFFAOYSA-N
Compound name
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.2488 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.25608 234.9
[M+Na]+ 598.23802 237.7
[M-H]- 574.24152 237.1
[M+NH4]+ 593.28262 240.9
[M+K]+ 614.21196 230.9
[M+H-H2O]+ 558.24606 226.3
[M+HCOO]- 620.24700 241.0
[M+CH3COO]- 634.26265 252.7
[M+Na-2H]- 596.22347 231.4
[M]+ 575.24825 245.5
[M]- 575.24935 245.5
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.