CID 16078075

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

Structural Information

Molecular Formula
C25H29Cl2N7O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NN4CCOCC4)Cl)Cl
InChI
InChI=1S/C25H29Cl2N7O4S/c1-25(2,3)16-4-7-21(19(27)12-16)34-24(29-31-32-34)39-15-23(36)28-20-6-5-17(13-18(20)26)38-14-22(35)30-33-8-10-37-11-9-33/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,28,36)(H,30,35)
InChIKey
YNGHSNVOGHJDBT-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-morpholin-4-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.1379 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.14518 233.1
[M+Na]+ 616.12712 237.4
[M-H]- 592.13062 239.6
[M+NH4]+ 611.17172 231.0
[M+K]+ 632.10106 232.2
[M+H-H2O]+ 576.13516 221.7
[M+HCOO]- 638.13610 230.9
[M+CH3COO]- 652.15175 254.1
[M+Na-2H]- 614.11257 230.3
[M]+ 593.13735 238.7
[M]- 593.13845 238.7
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.