CID 16077962

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

Structural Information

Molecular Formula
C30H33Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NCCN5CCCC5
InChI
InChI=1S/C30H33Cl2N7O2S/c1-30(2,28(41)33-13-16-38-14-3-4-15-38)12-11-20-5-9-25(23(31)17-20)34-27(40)19-42-29-35-36-37-39(29)26-10-8-22(18-24(26)32)21-6-7-21/h5,8-10,17-18,21H,3-4,6-7,13-16,19H2,1-2H3,(H,33,41)(H,34,40)
InChIKey
QUJYGMOYLYEERI-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethyl-N-(2-pyrrolidin-1-ylethyl)but-3-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.1793 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.18658 234.3
[M+Na]+ 648.16852 244.9
[M-H]- 624.17202 239.8
[M+NH4]+ 643.21312 231.2
[M+K]+ 664.14246 231.9
[M+H-H2O]+ 608.17656 220.5
[M+HCOO]- 670.17750 232.0
[M+CH3COO]- 684.19315 237.0
[M+Na-2H]- 646.15397 227.5
[M]+ 625.17875 235.4
[M]- 625.17985 235.4
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.