CID 16077809

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

Structural Information

Molecular Formula
C28H34Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCCN4CCC(CC4)C(=O)OC)Cl)Cl
InChI
InChI=1S/C28H34Cl2N6O4S/c1-28(2,3)19-5-8-24(22(30)15-19)36-27(32-33-34-36)41-17-25(37)31-23-7-6-20(16-21(23)29)40-14-13-35-11-9-18(10-12-35)26(38)39-4/h5-8,15-16,18H,9-14,17H2,1-4H3,(H,31,37)
InChIKey
SYVAVPBKPOQWMC-UHFFFAOYSA-N
Compound name
methyl 1-[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]ethyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.17395 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.18123 240.9
[M+Na]+ 643.16317 245.2
[M-H]- 619.16667 246.5
[M+NH4]+ 638.20777 239.4
[M+K]+ 659.13711 238.7
[M+H-H2O]+ 603.17121 229.2
[M+HCOO]- 665.17215 237.4
[M+CH3COO]- 679.18780 257.9
[M+Na-2H]- 641.14862 235.0
[M]+ 620.17340 247.8
[M]- 620.17450 247.8
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.