CID 16078085

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

Structural Information

Molecular Formula
C25H23Cl2N7O5S2
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4=NC(=CS4)C(=O)O)Cl)Cl
InChI
InChI=1S/C25H23Cl2N7O5S2/c1-25(2,3)13-4-7-19(16(27)8-13)34-24(31-32-33-34)41-12-21(36)28-17-6-5-14(9-15(17)26)39-10-20(35)30-23-29-18(11-40-23)22(37)38/h4-9,11H,10,12H2,1-3H3,(H,28,36)(H,37,38)(H,29,30,35)
InChIKey
KKEIKWOXEVWOBN-UHFFFAOYSA-N
Compound name
2-[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]amino]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.0579 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.06518 234.2
[M+Na]+ 658.04712 241.5
[M-H]- 634.05062 241.9
[M+NH4]+ 653.09172 234.2
[M+K]+ 674.02106 235.3
[M+H-H2O]+ 618.05516 227.0
[M+HCOO]- 680.05610 233.0
[M+CH3COO]- 694.07175 256.3
[M+Na-2H]- 656.03257 231.3
[M]+ 635.05735 245.2
[M]- 635.05845 245.2
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.