CID 16077989

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

Structural Information

Molecular Formula
C27H27Cl2F4N7O2S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)F)NC(=O)CCCN(C)C
InChI
InChI=1S/C27H27Cl2F4N7O2S/c1-26(2,35-21(41)6-5-13-39(3)4)12-11-16-7-10-19(23(29)24(16)30)34-22(42)15-43-25-36-37-38-40(25)20-14-17(27(31,32)33)8-9-18(20)28/h7-10,14H,5-6,13,15H2,1-4H3,(H,34,42)(H,35,41)
InChIKey
QAQJBFBBXVNGKQ-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-2-methylbut-3-yn-2-yl]-4-(dimethylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.12604 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.13332 242.7
[M+Na]+ 682.11526 249.4
[M-H]- 658.11876 240.3
[M+NH4]+ 677.15986 240.8
[M+K]+ 698.08920 241.9
[M+H-H2O]+ 642.12330 223.2
[M+HCOO]- 704.12424 236.2
[M+CH3COO]- 718.13989 269.7
[M+Na-2H]- 680.10071 236.2
[M]+ 659.12549 240.6
[M]- 659.12659 240.6
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.