CID 16078036

2-[1-(2-chloro-4-cyclopropyl-phenyl)-1h-tetrazol-5-ylsulfanyl]-n-(2-chloro-4-{3-[2-(3,3-difluoro-pyrrolidin-1-yl)-ethoxy]-3-methyl-but-1-ynyl}-3-fluoro-phenyl)-acetamide

Structural Information

Molecular Formula
C29H29Cl2F3N6O2S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)F)OCCN5CCC(C5)(F)F
InChI
InChI=1S/C29H29Cl2F3N6O2S/c1-28(2,42-14-13-39-12-11-29(33,34)17-39)10-9-19-5-7-22(25(31)26(19)32)35-24(41)16-43-27-36-37-38-40(27)23-8-6-20(15-21(23)30)18-3-4-18/h5-8,15,18H,3-4,11-14,16-17H2,1-2H3,(H,35,41)
InChIKey
JFWMITONMJTNJL-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-methylbut-1-ynyl]-3-fluorophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.1402 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.14748 224.2
[M+Na]+ 675.12942 237.8
[M-H]- 651.13292 226.8
[M+NH4]+ 670.17402 222.4
[M+K]+ 691.10336 224.4
[M+H-H2O]+ 635.13746 208.9
[M+HCOO]- 697.13840 219.4
[M+CH3COO]- 711.15405 227.6
[M+Na-2H]- 673.11487 217.1
[M]+ 652.13965 225.5
[M]- 652.14075 225.5
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.