CID 16078023

4-pyridinecarboxamide, n-[3-[3-chloro-4-[[2-[[1-[2-chloro-5-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-, 1-oxide

Structural Information

Molecular Formula
C30H29Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)NC(=O)C4=CC=[N+](C=C4)[O-])Cl
InChI
InChI=1S/C30H29Cl2N7O3S/c1-29(2,3)21-7-8-22(31)25(17-21)39-28(35-36-37-39)43-18-26(40)33-24-9-6-19(16-23(24)32)10-13-30(4,5)34-27(41)20-11-14-38(42)15-12-20/h6-9,11-12,14-17H,18H2,1-5H3,(H,33,40)(H,34,41)
InChIKey
UUYPENPPIAOIJK-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[1-(5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.14294 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.15022 256.6
[M+Na]+ 660.13216 261.3
[M-H]- 636.13566 257.3
[M+NH4]+ 655.17676 251.9
[M+K]+ 676.10610 248.5
[M+H-H2O]+ 620.14020 242.2
[M+HCOO]- 682.14114 249.6
[M+CH3COO]- 696.15679 252.8
[M+Na-2H]- 658.11761 254.1
[M]+ 637.14239 252.4
[M]- 637.14349 252.4
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.