CID 16078072

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethoxy]phenyl]acetamide

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)OCC(=O)N4CCN(CC4)C)Cl)Cl
InChI
InChI=1S/C26H31Cl2N7O3S/c1-26(2,3)17-5-8-22(20(28)13-17)35-25(30-31-32-35)39-16-23(36)29-21-7-6-18(14-19(21)27)38-15-24(37)34-11-9-33(4)10-12-34/h5-8,13-14H,9-12,15-16H2,1-4H3,(H,29,36)
InChIKey
BOLIAPAZHOVMQT-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.1586 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.16588 234.1
[M+Na]+ 614.14782 239.7
[M-H]- 590.15132 238.9
[M+NH4]+ 609.19242 232.7
[M+K]+ 630.12176 232.4
[M+H-H2O]+ 574.15586 222.2
[M+HCOO]- 636.15680 229.8
[M+CH3COO]- 650.17245 252.9
[M+Na-2H]- 612.13327 228.7
[M]+ 591.15805 239.4
[M]- 591.15915 239.4
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.