CID 16077930

2-pyrazinecarboxamide, 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
C28H24Cl2N8O2S
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=NC=CN=C5
InChI
InChI=1S/C28H24Cl2N8O2S/c1-28(2,34-26(40)23-15-31-11-12-32-23)10-9-17-3-7-22(20(29)13-17)33-25(39)16-41-27-35-36-37-38(27)24-8-6-19(14-21(24)30)18-4-5-18/h3,6-8,11-15,18H,4-5,16H2,1-2H3,(H,33,39)(H,34,40)
InChIKey
JRZIAQQLOZATGJ-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]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.112 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.11928 230.1
[M+Na]+ 629.10122 242.4
[M-H]- 605.10472 234.1
[M+NH4]+ 624.14582 224.6
[M+K]+ 645.07516 229.0
[M+H-H2O]+ 589.10926 215.0
[M+HCOO]- 651.11020 228.6
[M+CH3COO]- 665.12585 232.9
[M+Na-2H]- 627.08667 227.6
[M]+ 606.11145 231.7
[M]- 606.11255 231.7
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.