CID 16077875

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[4-[3-[2-(2-carbamoylhydrazino)-2-oxo-ethoxy]-3-methyl-but-1-ynyl]-2-chloro-phenyl]acetamide

Structural Information

Molecular Formula
C27H30Cl2N8O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)NNC(=O)N)Cl)Cl
InChI
InChI=1S/C27H30Cl2N8O4S/c1-26(2,3)17-7-9-21(19(29)13-17)37-25(34-35-36-37)42-15-23(39)31-20-8-6-16(12-18(20)28)10-11-27(4,5)41-14-22(38)32-33-24(30)40/h6-9,12-13H,14-15H2,1-5H3,(H,31,39)(H,32,38)(H3,30,33,40)
InChIKey
VWSXWAVCACULHV-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-[3-[2-(2-carbamoylhydrazinyl)-2-oxoethoxy]-3-methylbut-1-ynyl]-2-chlorophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.1488 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.15608 252.5
[M+Na]+ 655.13802 256.9
[M-H]- 631.14152 253.6
[M+NH4]+ 650.18262 250.3
[M+K]+ 671.11196 251.6
[M+H-H2O]+ 615.14606 236.6
[M+HCOO]- 677.14700 249.0
[M+CH3COO]- 691.16265 264.8
[M+Na-2H]- 653.12347 248.2
[M]+ 632.14825 252.0
[M]- 632.14935 252.0
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.