CID 5275208

1-piperazinecarboxylic acid, 4-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C28H35Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C)Cl)Cl
InChI
InChI=1S/C28H35Cl2N7O3S/c1-27(2,3)18-7-10-23(21(30)15-18)37-25(32-33-34-37)41-17-24(38)31-22-9-8-19(16-20(22)29)35-11-13-36(14-12-35)26(39)40-28(4,5)6/h7-10,15-16H,11-14,17H2,1-6H3,(H,31,38)
InChIKey
ONXKBAMSMRDWQP-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.18994 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.19722 243.4
[M+Na]+ 642.17916 248.4
[M-H]- 618.18266 248.4
[M+NH4]+ 637.22376 241.1
[M+K]+ 658.15310 241.6
[M+H-H2O]+ 602.18720 231.9
[M+HCOO]- 664.18814 237.0
[M+CH3COO]- 678.20379 257.6
[M+Na-2H]- 640.16461 238.6
[M]+ 619.18939 248.6
[M]- 619.19049 248.6
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.