CID 16077925

Benzamide, n-[3-[3-chloro-4-[[2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-

Structural Information

Molecular Formula
C30H26Cl2N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)C5=CC=CC=C5
InChI
InChI=1S/C30H26Cl2N6O2S/c1-30(2,34-28(40)21-6-4-3-5-7-21)15-14-19-8-12-25(23(31)16-19)33-27(39)18-41-29-35-36-37-38(29)26-13-11-22(17-24(26)32)20-9-10-20/h3-8,11-13,16-17,20H,9-10,18H2,1-2H3,(H,33,39)(H,34,40)
InChIKey
YELYMZLQDXIQQW-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.1215 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.12878 232.0
[M+Na]+ 627.11072 244.5
[M-H]- 603.11422 238.4
[M+NH4]+ 622.15532 229.1
[M+K]+ 643.08466 230.9
[M+H-H2O]+ 587.11876 218.1
[M+HCOO]- 649.11970 232.5
[M+CH3COO]- 663.13535 235.7
[M+Na-2H]- 625.09617 228.9
[M]+ 604.12095 234.2
[M]- 604.12205 234.2
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.