CID 16078172

N-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-4-methyl-pentanamide

Structural Information

Molecular Formula
C25H30Cl2N6O2S
SMILES
CC(C)CCC(=O)NC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C25H30Cl2N6O2S/c1-15(2)6-11-22(34)28-17-8-9-20(18(26)13-17)29-23(35)14-36-24-30-31-32-33(24)21-10-7-16(12-19(21)27)25(3,4)5/h7-10,12-13,15H,6,11,14H2,1-5H3,(H,28,34)(H,29,35)
InChIKey
PMXJVSSHFKXCJB-UHFFFAOYSA-N
Compound name
N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1528 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16008 228.5
[M+Na]+ 571.14202 234.7
[M-H]- 547.14552 233.4
[M+NH4]+ 566.18662 231.8
[M+K]+ 587.11596 227.2
[M+H-H2O]+ 531.15006 218.7
[M+HCOO]- 593.15100 229.9
[M+CH3COO]- 607.16665 250.3
[M+Na-2H]- 569.12747 224.1
[M]+ 548.15225 236.6
[M]- 548.15335 236.6
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.