CID 16078060

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-methyl-but-1-ynyl]phenyl]acetamide

Structural Information

Molecular Formula
C29H32Cl2N6O4S2
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN5CCS(=O)(=O)CC5
InChI
InChI=1S/C29H32Cl2N6O4S2/c1-29(2,41-14-11-36-12-15-43(39,40)16-13-36)10-9-20-3-7-25(23(30)17-20)32-27(38)19-42-28-33-34-35-37(28)26-8-6-22(18-24(26)31)21-4-5-21/h3,6-8,17-18,21H,4-5,11-16,19H2,1-2H3,(H,32,38)
InChIKey
QDXSGMPAPBKHNE-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-3-methylbut-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.1304 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.13768 234.8
[M+Na]+ 685.11962 246.8
[M-H]- 661.12312 240.1
[M+NH4]+ 680.16422 231.4
[M+K]+ 701.09356 235.3
[M+H-H2O]+ 645.12766 223.2
[M+HCOO]- 707.12860 227.5
[M+CH3COO]- 721.14425 237.5
[M+Na-2H]- 683.10507 231.5
[M]+ 662.12985 237.9
[M]- 662.13095 237.9
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.