CID 16077898

Cyclopropanecarboxamide, 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
C27H26Cl2N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)C5CC5
InChI
InChI=1S/C27H26Cl2N6O2S/c1-27(2,31-25(37)18-6-7-18)12-11-16-3-9-22(20(28)13-16)30-24(36)15-38-26-32-33-34-35(26)23-10-8-19(14-21(23)29)17-4-5-17/h3,8-10,13-14,17-18H,4-7,15H2,1-2H3,(H,30,36)(H,31,37)
InChIKey
SSUFITBBUSESET-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]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1215 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.12878 212.6
[M+Na]+ 591.11072 226.4
[M-H]- 567.11422 219.6
[M+NH4]+ 586.15532 208.9
[M+K]+ 607.08466 212.9
[M+H-H2O]+ 551.11876 204.3
[M+HCOO]- 613.11970 214.9
[M+CH3COO]- 627.13535 217.0
[M+Na-2H]- 589.09617 209.8
[M]+ 568.12095 217.3
[M]- 568.12205 217.3
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.