CID 16077967

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

Structural Information

Molecular Formula
C30H27Cl2N7O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NCC5=CC=[N+](C=C5)[O-]
InChI
InChI=1S/C30H27Cl2N7O3S/c1-30(2,28(41)33-17-20-10-13-38(42)14-11-20)12-9-19-3-7-25(23(31)15-19)34-27(40)18-43-29-35-36-37-39(29)26-8-6-22(16-24(26)32)21-4-5-21/h3,6-8,10-11,13-16,21H,4-5,17-18H2,1-2H3,(H,33,41)(H,34,40)
InChIKey
TUTIWXACFBJZJT-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethyl-N-[(1-oxidopyridin-1-ium-4-yl)methyl]but-3-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.1273 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.13458 235.8
[M+Na]+ 658.11652 245.4
[M-H]- 634.12002 239.5
[M+NH4]+ 653.16112 229.2
[M+K]+ 674.09046 228.3
[M+H-H2O]+ 618.12456 224.9
[M+HCOO]- 680.12550 233.8
[M+CH3COO]- 694.14115 252.0
[M+Na-2H]- 656.10197 234.7
[M]+ 635.12675 234.6
[M]- 635.12785 234.6
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.