CID 16078092

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

Structural Information

Molecular Formula
C28H29Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCCC4=CC=NC=C4)Cl)Cl
InChI
InChI=1S/C28H29Cl2N7O3S/c1-28(2,3)19-4-7-24(22(30)14-19)37-27(34-35-36-37)41-17-26(39)33-23-6-5-20(15-21(23)29)40-16-25(38)32-13-10-18-8-11-31-12-9-18/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3,(H,32,38)(H,33,39)
InChIKey
NFAVLXDCYZSGGN-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(2-pyridin-4-ylethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.14294 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.15022 238.6
[M+Na]+ 636.13216 244.5
[M-H]- 612.13566 245.1
[M+NH4]+ 631.17676 237.2
[M+K]+ 652.10610 236.5
[M+H-H2O]+ 596.14020 226.5
[M+HCOO]- 658.14114 240.1
[M+CH3COO]- 672.15679 258.3
[M+Na-2H]- 634.11761 237.0
[M]+ 613.14239 247.2
[M]- 613.14349 247.2
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.