CID 16078117

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

Structural Information

Molecular Formula
C26H25Cl2N7O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCC4=CN=CC=C4)Cl)Cl
InChI
InChI=1S/C26H25Cl2N7O2S/c1-26(2,3)18-7-9-22(20(28)12-18)35-25(32-33-34-35)38-15-23(36)31-21-8-6-17(11-19(21)27)24(37)30-14-16-5-4-10-29-13-16/h4-13H,14-15H2,1-3H3,(H,30,37)(H,31,36)
InChIKey
WGFAVWJUQOLICQ-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-(pyridin-3-ylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.11676 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.12404 229.9
[M+Na]+ 592.10598 237.2
[M-H]- 568.10948 236.6
[M+NH4]+ 587.15058 230.4
[M+K]+ 608.07992 228.5
[M+H-H2O]+ 552.11402 218.2
[M+HCOO]- 614.11496 231.8
[M+CH3COO]- 628.13061 234.9
[M+Na-2H]- 590.09143 228.5
[M]+ 569.11621 236.7
[M]- 569.11731 236.7
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.