CID 16078076

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

Structural Information

Molecular Formula
C27H33Cl2N7O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCCN4CCOCC4)Cl)Cl
InChI
InChI=1S/C27H33Cl2N7O4S/c1-27(2,3)18-4-7-23(21(29)14-18)36-26(32-33-34-36)41-17-25(38)31-22-6-5-19(15-20(22)28)40-16-24(37)30-8-9-35-10-12-39-13-11-35/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,30,37)(H,31,38)
InChIKey
ANBDGCJDFDMBGW-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(2-morpholin-4-ylethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.1692 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.17648 240.4
[M+Na]+ 644.15842 243.8
[M-H]- 620.16192 246.5
[M+NH4]+ 639.20302 237.2
[M+K]+ 660.13236 238.3
[M+H-H2O]+ 604.16646 228.7
[M+HCOO]- 666.16740 237.6
[M+CH3COO]- 680.18305 259.4
[M+Na-2H]- 642.14387 236.9
[M]+ 621.16865 246.6
[M]- 621.16975 246.6
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.