CID 16077927

Butanamide, n-[3-[3-chloro-4-[[2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-4-(dimethylamino)-

Structural Information

Molecular Formula
C29H33Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CCCN(C)C
InChI
InChI=1S/C29H33Cl2N7O2S/c1-29(2,33-26(39)6-5-15-37(3)4)14-13-19-7-11-24(22(30)16-19)32-27(40)18-41-28-34-35-36-38(28)25-12-10-21(17-23(25)31)20-8-9-20/h7,10-12,16-17,20H,5-6,8-9,15,18H2,1-4H3,(H,32,40)(H,33,39)
InChIKey
JSDTXRDGYYNIEF-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]-4-(dimethylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.1793 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.18658 233.7
[M+Na]+ 636.16852 244.3
[M-H]- 612.17202 239.2
[M+NH4]+ 631.21312 231.3
[M+K]+ 652.14246 232.5
[M+H-H2O]+ 596.17656 220.2
[M+HCOO]- 658.17750 234.6
[M+CH3COO]- 672.19315 263.4
[M+Na-2H]- 634.15397 229.7
[M]+ 613.17875 238.3
[M]- 613.17985 238.3
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.