CID 16078078

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

Structural Information

Molecular Formula
C27H26Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4=CC=CC=C4O)Cl)Cl
InChI
InChI=1S/C27H26Cl2N6O4S/c1-27(2,3)16-8-11-22(19(29)12-16)35-26(32-33-34-35)40-15-25(38)30-20-10-9-17(13-18(20)28)39-14-24(37)31-21-6-4-5-7-23(21)36/h4-13,36H,14-15H2,1-3H3,(H,30,38)(H,31,37)
InChIKey
JXLYPKYRTSEUSQ-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(2-hydroxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.1113 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.11858 234.7
[M+Na]+ 623.10052 241.1
[M-H]- 599.10402 241.8
[M+NH4]+ 618.14512 234.7
[M+K]+ 639.07446 233.8
[M+H-H2O]+ 583.10856 224.3
[M+HCOO]- 645.10950 236.7
[M+CH3COO]- 659.12515 254.7
[M+Na-2H]- 621.08597 232.9
[M]+ 600.11075 243.0
[M]- 600.11185 243.0
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.