CID 16078070

2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-(5-methylisoxazol-3-yl)acetamide

Structural Information

Molecular Formula
C25H25Cl2N7O4S
SMILES
CC1=CC(=NO1)NC(=O)COC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C25H25Cl2N7O4S/c1-14-9-21(31-38-14)29-22(35)12-37-16-6-7-19(17(26)11-16)28-23(36)13-39-24-30-32-33-34(24)20-8-5-15(10-18(20)27)25(2,3)4/h5-11H,12-13H2,1-4H3,(H,28,36)(H,29,31,35)
InChIKey
CSFQASCGMPBXKY-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.10657 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.11385 235.9
[M+Na]+ 612.09579 244.6
[M-H]- 588.09929 245.3
[M+NH4]+ 607.14039 236.6
[M+K]+ 628.06973 239.2
[M+H-H2O]+ 572.10383 225.7
[M+HCOO]- 634.10477 239.9
[M+CH3COO]- 648.12042 253.3
[M+Na-2H]- 610.08124 232.5
[M]+ 589.10602 247.9
[M]- 589.10712 247.9
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.