CID 16078054

2-[1-[2-chloro-3-cyclopropyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(2-piperazin-1-ylethoxy)but-1-ynyl]phenyl]acetamide

Structural Information

Molecular Formula
C30H32Cl2F3N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3Cl)C4CC4)C(F)(F)F)Cl)OCCN5CCNCC5
InChI
InChI=1S/C30H32Cl2F3N7O2S/c1-29(2,44-14-13-41-11-9-36-10-12-41)8-7-19-3-6-24(23(31)15-19)37-26(43)18-45-28-38-39-40-42(28)25-17-21(30(33,34)35)16-22(27(25)32)20-4-5-20/h3,6,15-17,20,36H,4-5,9-14,18H2,1-2H3,(H,37,43)
InChIKey
LGLRBGYMBZUKPE-UHFFFAOYSA-N
Compound name
2-[1-[2-chloro-3-cyclopropyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(2-piperazin-1-ylethoxy)but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.16675 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.17403 231.6
[M+Na]+ 704.15597 241.7
[M-H]- 680.15947 230.6
[M+NH4]+ 699.20057 223.5
[M+K]+ 720.12991 228.0
[M+H-H2O]+ 664.16401 214.7
[M+HCOO]- 726.16495 221.2
[M+CH3COO]- 740.18060 231.9
[M+Na-2H]- 702.14142 226.0
[M]+ 681.16620 228.4
[M]- 681.16730 228.4
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.