CID 16078116

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

Structural Information

Molecular Formula
C24H27Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NN4CCOCC4)Cl)Cl
InChI
InChI=1S/C24H27Cl2N7O3S/c1-24(2,3)16-5-7-20(18(26)13-16)33-23(28-30-31-33)37-14-21(34)27-19-6-4-15(12-17(19)25)22(35)29-32-8-10-36-11-9-32/h4-7,12-13H,8-11,14H2,1-3H3,(H,27,34)(H,29,35)
InChIKey
VECSMSJCIGCLQV-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-morpholin-4-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.1273 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.13458 228.4
[M+Na]+ 586.11652 233.7
[M-H]- 562.12002 235.0
[M+NH4]+ 581.16112 227.7
[M+K]+ 602.09046 227.7
[M+H-H2O]+ 546.12456 217.2
[M+HCOO]- 608.12550 226.3
[M+CH3COO]- 622.14115 232.7
[M+Na-2H]- 584.10197 225.4
[M]+ 563.12675 232.4
[M]- 563.12785 232.4
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.