CID 16078121

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

Structural Information

Molecular Formula
C28H29Cl2N7O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)N(C)C)Cl)Cl
InChI
InChI=1S/C28H29Cl2N7O2S/c1-28(2,3)18-7-13-24(22(30)15-18)37-27(33-34-35-37)40-16-25(38)32-23-12-6-17(14-21(23)29)26(39)31-19-8-10-20(11-9-19)36(4)5/h6-15H,16H2,1-5H3,(H,31,39)(H,32,38)
InChIKey
MHJRYDAEHSHIIH-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-[4-(dimethylamino)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.1481 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.15538 239.4
[M+Na]+ 620.13732 245.8
[M-H]- 596.14082 248.7
[M+NH4]+ 615.18192 240.6
[M+K]+ 636.11126 238.5
[M+H-H2O]+ 580.14536 228.1
[M+HCOO]- 642.14630 243.4
[M+CH3COO]- 656.16195 263.0
[M+Na-2H]- 618.12277 236.9
[M]+ 597.14755 247.8
[M]- 597.14865 247.8
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.