CID 16077975

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

Structural Information

Molecular Formula
C29H32Cl2FN7O2S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)NC(=O)CCCN(C)C
InChI
InChI=1S/C29H32Cl2FN7O2S/c1-29(2,34-24(40)6-5-15-38(3)4)14-13-19-9-11-22(26(31)27(19)32)33-25(41)17-42-28-35-36-37-39(28)23-12-10-20(16-21(23)30)18-7-8-18/h9-12,16,18H,5-8,15,17H2,1-4H3,(H,33,41)(H,34,40)
InChIKey
FPQNPPJMTWYKRB-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)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

631.1699 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.17718 232.9
[M+Na]+ 654.15912 244.0
[M-H]- 630.16262 237.4
[M+NH4]+ 649.20372 230.0
[M+K]+ 670.13306 231.9
[M+H-H2O]+ 614.16716 218.9
[M+HCOO]- 676.16810 233.0
[M+CH3COO]- 690.18375 266.5
[M+Na-2H]- 652.14457 228.1
[M]+ 631.16935 237.2
[M]- 631.17045 237.2
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.