CID 5275195

Chembl232378

Structural Information

Molecular Formula
C22H23Cl2N5O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)CCC(=O)O)Cl)Cl
InChI
InChI=1S/C22H23Cl2N5O3S/c1-22(2,3)14-6-8-18(16(24)11-14)29-21(26-27-28-29)33-12-19(30)25-17-7-4-13(10-15(17)23)5-9-20(31)32/h4,6-8,10-11H,5,9,12H2,1-3H3,(H,25,30)(H,31,32)
InChIKey
YWFCIRVBIKEMHQ-UHFFFAOYSA-N
Compound name
3-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.08987 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.09715 215.3
[M+Na]+ 530.07909 223.2
[M-H]- 506.08259 219.2
[M+NH4]+ 525.12369 219.7
[M+K]+ 546.05303 215.6
[M+H-H2O]+ 490.08713 206.2
[M+HCOO]- 552.08807 216.3
[M+CH3COO]- 566.10372 236.7
[M+Na-2H]- 528.06454 211.9
[M]+ 507.08932 223.0
[M]- 507.09042 223.0
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.