CID 16077965

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

Structural Information

Molecular Formula
C29H30Cl2N6O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NCC5CCCO5
InChI
InChI=1S/C29H30Cl2N6O3S/c1-29(2,27(39)32-16-21-4-3-13-40-21)12-11-18-5-9-24(22(30)14-18)33-26(38)17-41-28-34-35-36-37(28)25-10-8-20(15-23(25)31)19-6-7-19/h5,8-10,14-15,19,21H,3-4,6-7,13,16-17H2,1-2H3,(H,32,39)(H,33,38)
InChIKey
HZWFUEWPPZZXLC-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)but-3-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1477 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.15498 230.9
[M+Na]+ 635.13692 242.4
[M-H]- 611.14042 238.3
[M+NH4]+ 630.18152 228.4
[M+K]+ 651.11086 231.0
[M+H-H2O]+ 595.14496 218.0
[M+HCOO]- 657.14590 229.4
[M+CH3COO]- 671.16155 234.7
[M+Na-2H]- 633.12237 225.0
[M]+ 612.14715 233.3
[M]- 612.14825 233.3
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.