CID 16078007

Acetamide, 2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-methyl-3-[[2-(4-pyridinylamino)acetyl]amino]-1-butynyl]phenyl]-

Structural Information

Molecular Formula
C30H28Cl2N8O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CNC5=CC=NC=C5
InChI
InChI=1S/C30H28Cl2N8O2S/c1-30(2,36-27(41)17-34-22-10-13-33-14-11-22)12-9-19-3-7-25(23(31)15-19)35-28(42)18-43-29-37-38-39-40(29)26-8-6-21(16-24(26)32)20-4-5-20/h3,6-8,10-11,13-16,20H,4-5,17-18H2,1-2H3,(H,33,34)(H,35,42)(H,36,41)
InChIKey
VHBIMVRMXJSVSH-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]-2-(pyridin-4-ylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.1433 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.15058 234.7
[M+Na]+ 657.13252 245.8
[M-H]- 633.13602 239.7
[M+NH4]+ 652.17712 229.3
[M+K]+ 673.10646 232.5
[M+H-H2O]+ 617.14056 220.4
[M+HCOO]- 679.14150 234.9
[M+CH3COO]- 693.15715 237.3
[M+Na-2H]- 655.11797 232.9
[M]+ 634.14275 236.5
[M]- 634.14385 236.5
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.