CID 16078132

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

Structural Information

Molecular Formula
C27H27Cl2N7O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCCC4=CC=NC=C4)Cl)Cl
InChI
InChI=1S/C27H27Cl2N7O2S/c1-27(2,3)19-5-7-23(21(29)15-19)36-26(33-34-35-36)39-16-24(37)32-22-6-4-18(14-20(22)28)25(38)31-13-10-17-8-11-30-12-9-17/h4-9,11-12,14-15H,10,13,16H2,1-3H3,(H,31,38)(H,32,37)
InChIKey
ATGGKHVPMPIVCT-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-(2-pyridin-4-ylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.1324 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.13968 233.6
[M+Na]+ 606.12162 240.4
[M-H]- 582.12512 240.2
[M+NH4]+ 601.16622 233.6
[M+K]+ 622.09556 231.6
[M+H-H2O]+ 566.12966 221.7
[M+HCOO]- 628.13060 235.2
[M+CH3COO]- 642.14625 238.2
[M+Na-2H]- 604.10707 231.8
[M]+ 583.13185 240.7
[M]- 583.13295 240.7
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.