CID 16078012

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

Structural Information

Molecular Formula
C30H28Cl2N8O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN=C5C=CN(C=C5)O
InChI
InChI=1S/C30H28Cl2N8O3S/c1-30(2,35-27(41)17-33-22-10-13-39(43)14-11-22)12-9-19-3-7-25(23(31)15-19)34-28(42)18-44-29-36-37-38-40(29)26-8-6-21(16-24(26)32)20-4-5-20/h3,6-8,10-11,13-16,20,43H,4-5,17-18H2,1-2H3,(H,34,42)(H,35,41)
InChIKey
JBYYWGLGKWJYHW-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-[(1-hydroxypyridin-4-ylidene)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.1382 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.14548 240.4
[M+Na]+ 673.12742 251.8
[M-H]- 649.13092 245.7
[M+NH4]+ 668.17202 234.4
[M+K]+ 689.10136 238.7
[M+H-H2O]+ 633.13546 226.3
[M+HCOO]- 695.13640 240.6
[M+CH3COO]- 709.15205 242.8
[M+Na-2H]- 671.11287 237.9
[M]+ 650.13765 242.9
[M]- 650.13875 242.9
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.