CID 16078098

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

Structural Information

Molecular Formula
C26H30Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4CCOCC4)Cl)Cl
InChI
InChI=1S/C26H30Cl2N6O4S/c1-26(2,3)16-4-7-22(20(28)12-16)34-25(31-32-33-34)39-15-24(36)30-21-6-5-18(13-19(21)27)38-14-23(35)29-17-8-10-37-11-9-17/h4-7,12-13,17H,8-11,14-15H2,1-3H3,(H,29,35)(H,30,36)
InChIKey
OJFHLPMRWZCMDQ-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(oxan-4-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.14264 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.14992 235.2
[M+Na]+ 615.13186 239.2
[M-H]- 591.13536 242.7
[M+NH4]+ 610.17646 234.5
[M+K]+ 631.10580 234.0
[M+H-H2O]+ 575.13990 224.3
[M+HCOO]- 637.14084 234.0
[M+CH3COO]- 651.15649 254.3
[M+Na-2H]- 613.11731 231.9
[M]+ 592.14209 240.9
[M]- 592.14319 240.9
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.