CID 16078005

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-[(1-oxidopyridin-1-ium-4-yl)methylamino]but-1-ynyl]phenyl]acetamide

Structural Information

Molecular Formula
C29H27Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NCC5=CC=[N+](C=C5)[O-]
InChI
InChI=1S/C29H27Cl2N7O2S/c1-29(2,32-17-20-10-13-37(40)14-11-20)12-9-19-3-7-25(23(30)15-19)33-27(39)18-41-28-34-35-36-38(28)26-8-6-22(16-24(26)31)21-4-5-21/h3,6-8,10-11,13-16,21,32H,4-5,17-18H2,1-2H3,(H,33,39)
InChIKey
HTFAWYRHGUZDHL-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-[(1-oxidopyridin-1-ium-4-yl)methylamino]but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.1324 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.13968 230.5
[M+Na]+ 630.12162 241.1
[M-H]- 606.12512 234.2
[M+NH4]+ 625.16622 225.1
[M+K]+ 646.09556 223.4
[M+H-H2O]+ 590.12966 219.4
[M+HCOO]- 652.13060 229.3
[M+CH3COO]- 666.14625 248.6
[M+Na-2H]- 628.10707 230.1
[M]+ 607.13185 229.1
[M]- 607.13295 229.1
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.