CID 16078074

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

Structural Information

Molecular Formula
C31H33Cl2N7O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4=CC=C(C=C4)N5CCOCC5)Cl)Cl
InChI
InChI=1S/C31H33Cl2N7O4S/c1-31(2,3)20-4-11-27(25(33)16-20)40-30(36-37-38-40)45-19-29(42)35-26-10-9-23(17-24(26)32)44-18-28(41)34-21-5-7-22(8-6-21)39-12-14-43-15-13-39/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,34,41)(H,35,42)
InChIKey
RBZWQBJUZFNCIO-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(4-morpholin-4-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.1692 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.17648 249.4
[M+Na]+ 692.15842 253.0
[M-H]- 668.16192 258.4
[M+NH4]+ 687.20302 243.9
[M+K]+ 708.13236 247.0
[M+H-H2O]+ 652.16646 236.5
[M+HCOO]- 714.16740 246.5
[M+CH3COO]- 728.18305 251.8
[M+Na-2H]- 690.14387 246.0
[M]+ 669.16865 255.0
[M]- 669.16975 255.0
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.