CID 16078084

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

Structural Information

Molecular Formula
C29H30Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCCC4=CC=C(C=C4)O)Cl)Cl
InChI
InChI=1S/C29H30Cl2N6O4S/c1-29(2,3)19-6-11-25(23(31)14-19)37-28(34-35-36-37)42-17-27(40)33-24-10-9-21(15-22(24)30)41-16-26(39)32-13-12-18-4-7-20(38)8-5-18/h4-11,14-15,38H,12-13,16-17H2,1-3H3,(H,32,39)(H,33,40)
InChIKey
JPRMXQKDSIKOIL-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.14264 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.14992 242.1
[M+Na]+ 651.13186 247.5
[M-H]- 627.13536 248.8
[M+NH4]+ 646.17646 241.0
[M+K]+ 667.10580 240.0
[M+H-H2O]+ 611.13990 231.3
[M+HCOO]- 673.14084 243.4
[M+CH3COO]- 687.15649 260.1
[M+Na-2H]- 649.11731 239.5
[M]+ 628.14209 251.0
[M]- 628.14319 251.0
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.