CID 16077798

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(phenethylsulfamoyl)phenyl]acetamide

Structural Information

Molecular Formula
C27H28Cl2N6O3S2
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)NCCC4=CC=CC=C4)Cl)Cl
InChI
InChI=1S/C27H28Cl2N6O3S2/c1-27(2,3)19-9-12-24(22(29)15-19)35-26(32-33-34-35)39-17-25(36)31-23-11-10-20(16-21(23)28)40(37,38)30-14-13-18-7-5-4-6-8-18/h4-12,15-16,30H,13-14,17H2,1-3H3,(H,31,36)
InChIKey
SSAMPDZPLRMTQK-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-phenylethylsulfamoyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.1041 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.11138 239.5
[M+Na]+ 641.09332 246.6
[M-H]- 617.09682 247.1
[M+NH4]+ 636.13792 239.9
[M+K]+ 657.06726 237.6
[M+H-H2O]+ 601.10136 230.0
[M+HCOO]- 663.10230 237.6
[M+CH3COO]- 677.11795 255.9
[M+Na-2H]- 639.07877 239.6
[M]+ 618.10355 247.3
[M]- 618.10465 247.3
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.