CID 16078096

1-[2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]acetyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C27H30Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)N4CCC(CC4)C(=O)O)Cl)Cl
InChI
InChI=1S/C27H30Cl2N6O5S/c1-27(2,3)17-4-7-22(20(29)12-17)35-26(31-32-33-35)41-15-23(36)30-21-6-5-18(13-19(21)28)40-14-24(37)34-10-8-16(9-11-34)25(38)39/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,30,36)(H,38,39)
InChIKey
PFROPFGGLQHLLZ-UHFFFAOYSA-N
Compound name
1-[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.1376 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.14488 234.9
[M+Na]+ 643.12682 238.8
[M-H]- 619.13032 239.9
[M+NH4]+ 638.17142 232.7
[M+K]+ 659.10076 232.9
[M+H-H2O]+ 603.13486 224.6
[M+HCOO]- 665.13580 230.1
[M+CH3COO]- 679.15145 255.7
[M+Na-2H]- 641.11227 229.4
[M]+ 620.13705 240.4
[M]- 620.13815 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.