CID 16077816

1-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]sulfonylpiperidine-4-carboxylic acid

Structural Information

Molecular Formula
C24H24Cl2N6O5S2
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N5CCC(CC5)C(=O)O)Cl)Cl
InChI
InChI=1S/C24H24Cl2N6O5S2/c25-18-12-17(39(36,37)31-9-7-15(8-10-31)23(34)35)4-5-20(18)27-22(33)13-38-24-28-29-30-32(24)21-6-3-16(11-19(21)26)14-1-2-14/h3-6,11-12,14-15H,1-2,7-10,13H2,(H,27,33)(H,34,35)
InChIKey
OVONZVNBAKXAGU-UHFFFAOYSA-N
Compound name
1-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.0627 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.06998 219.7
[M+Na]+ 633.05192 225.8
[M-H]- 609.05542 226.4
[M+NH4]+ 628.09652 214.2
[M+K]+ 649.02586 217.4
[M+H-H2O]+ 593.05996 212.6
[M+HCOO]- 655.06090 214.2
[M+CH3COO]- 669.07655 223.1
[M+Na-2H]- 631.03737 216.4
[M]+ 610.06215 225.3
[M]- 610.06325 225.3
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.