CID 16077966

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

Structural Information

Molecular Formula
C27H28Cl2F3N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)NC(=O)CCCN(C)C
InChI
InChI=1S/C27H28Cl2F3N7O2S/c1-26(2,34-23(40)6-5-13-38(3)4)12-11-17-7-10-21(20(29)14-17)33-24(41)16-42-25-35-36-37-39(25)22-15-18(27(30,31)32)8-9-19(22)28/h7-10,14-15H,5-6,13,16H2,1-4H3,(H,33,41)(H,34,40)
InChIKey
KVBDISYGFGZMME-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]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

641.13544 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.14272 242.7
[M+Na]+ 664.12466 248.9
[M-H]- 640.12816 241.3
[M+NH4]+ 659.16926 241.3
[M+K]+ 680.09860 241.5
[M+H-H2O]+ 624.13270 223.7
[M+HCOO]- 686.13364 237.1
[M+CH3COO]- 700.14929 266.5
[M+Na-2H]- 662.11011 237.1
[M]+ 641.13489 241.2
[M]- 641.13599 241.2
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.