CID 16077812

Acetamide, 2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-n-[3,3'-dichloro-4'-[2-(1-piperidinyl)ethoxy][1,1'-biphenyl]-4-yl]-

Structural Information

Molecular Formula
C31H31Cl3N6O2S
SMILES
C1CCN(CC1)CCOC2=C(C=C(C=C2)C3=CC(=C(C=C3)NC(=O)CSC4=NN=NN4C5=C(C=C(C=C5)C6CC6)Cl)Cl)Cl
InChI
InChI=1S/C31H31Cl3N6O2S/c32-24-16-22(23-8-11-29(26(34)18-23)42-15-14-39-12-2-1-3-13-39)6-9-27(24)35-30(41)19-43-31-36-37-38-40(31)28-10-7-21(17-25(28)33)20-4-5-20/h6-11,16-18,20H,1-5,12-15,19H2,(H,35,41)
InChIKey
BIEISDZLTXXWEY-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]phenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.12946 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.13674 234.3
[M+Na]+ 679.11868 240.1
[M-H]- 655.12218 242.2
[M+NH4]+ 674.16328 227.5
[M+K]+ 695.09262 231.1
[M+H-H2O]+ 639.12672 221.6
[M+HCOO]- 701.12766 229.8
[M+CH3COO]- 715.14331 236.5
[M+Na-2H]- 677.10413 227.3
[M]+ 656.12891 239.8
[M]- 656.13001 239.8
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.