CID 16077904

4-pyridinecarboxamide, 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
C29H25Cl2N7O2S
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=CC=NC=C5
InChI
InChI=1S/C29H25Cl2N7O2S/c1-29(2,34-27(40)20-10-13-32-14-11-20)12-9-18-3-7-24(22(30)15-18)33-26(39)17-41-28-35-36-37-38(28)25-8-6-21(16-23(25)31)19-4-5-19/h3,6-8,10-11,13-16,19H,4-5,17H2,1-2H3,(H,33,39)(H,34,40)
InChIKey
MEFZWSRLUIOIEE-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]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.11676 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.12404 231.1
[M+Na]+ 628.10598 243.5
[M-H]- 604.10948 236.3
[M+NH4]+ 623.15058 226.9
[M+K]+ 644.07992 230.0
[M+H-H2O]+ 588.11402 216.5
[M+HCOO]- 650.11496 230.6
[M+CH3COO]- 664.13061 234.3
[M+Na-2H]- 626.09143 228.3
[M]+ 605.11621 233.0
[M]- 605.11731 233.0
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.