CID 16078090

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

Structural Information

Molecular Formula
C28H26Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4=CC=CC(=C4)C(=O)O)Cl)Cl
InChI
InChI=1S/C28H26Cl2N6O5S/c1-28(2,3)17-7-10-23(21(30)12-17)36-27(33-34-35-36)42-15-25(38)32-22-9-8-19(13-20(22)29)41-14-24(37)31-18-6-4-5-16(11-18)26(39)40/h4-13H,14-15H2,1-3H3,(H,31,37)(H,32,38)(H,39,40)
InChIKey
ZOTHLAKNQAYRJD-UHFFFAOYSA-N
Compound name
3-[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.10626 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.11354 238.1
[M+Na]+ 651.09548 243.4
[M-H]- 627.09898 245.3
[M+NH4]+ 646.14008 236.7
[M+K]+ 667.06942 237.1
[M+H-H2O]+ 611.10352 227.9
[M+HCOO]- 673.10446 239.3
[M+CH3COO]- 687.12011 259.9
[M+Na-2H]- 649.08093 235.7
[M]+ 628.10571 247.0
[M]- 628.10681 247.0
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.