CID 16078137

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

Structural Information

Molecular Formula
C26H31Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCCN4CCOCC4)Cl)Cl
InChI
InChI=1S/C26H31Cl2N7O3S/c1-26(2,3)18-5-7-22(20(28)15-18)35-25(31-32-33-35)39-16-23(36)30-21-6-4-17(14-19(21)27)24(37)29-8-9-34-10-12-38-13-11-34/h4-7,14-15H,8-13,16H2,1-3H3,(H,29,37)(H,30,36)
InChIKey
DQVKELYKYMGVEJ-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-(2-morpholin-4-ylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.1586 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.16588 235.9
[M+Na]+ 614.14782 240.1
[M-H]- 590.15132 242.0
[M+NH4]+ 609.19242 233.9
[M+K]+ 630.12176 233.9
[M+H-H2O]+ 574.15586 224.2
[M+HCOO]- 636.15680 233.1
[M+CH3COO]- 650.17245 254.6
[M+Na-2H]- 612.13327 232.1
[M]+ 591.15805 240.4
[M]- 591.15915 240.4
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.