CID 16078138

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

Structural Information

Molecular Formula
C25H23Cl2N7O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=NC=C4)Cl)Cl
InChI
InChI=1S/C25H23Cl2N7O2S/c1-25(2,3)16-5-7-21(19(27)13-16)34-24(31-32-33-34)37-14-22(35)30-20-6-4-15(12-18(20)26)23(36)29-17-8-10-28-11-9-17/h4-13H,14H2,1-3H3,(H,30,35)(H,28,29,36)
InChIKey
AJIVQPISPKYWEI-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-pyridin-4-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.1011 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.10838 226.2
[M+Na]+ 578.09032 233.9
[M-H]- 554.09382 233.1
[M+NH4]+ 573.13492 227.3
[M+K]+ 594.06426 225.4
[M+H-H2O]+ 538.09836 214.7
[M+HCOO]- 600.09930 228.4
[M+CH3COO]- 614.11495 231.6
[M+Na-2H]- 576.07577 225.2
[M]+ 555.10055 232.7
[M]- 555.10165 232.7
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.