CID 16078061

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

Structural Information

Molecular Formula
C30H29Cl2F5N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3Cl)C4CC4)C(F)(F)F)Cl)OCCN5CCC(C5)(F)F
InChI
InChI=1S/C30H29Cl2F5N6O2S/c1-28(2,45-12-11-42-10-9-29(33,34)17-42)8-7-18-3-6-23(22(31)13-18)38-25(44)16-46-27-39-40-41-43(27)24-15-20(30(35,36)37)14-21(26(24)32)19-4-5-19/h3,6,13-15,19H,4-5,9-12,16-17H2,1-2H3,(H,38,44)
InChIKey
UYAACPRAZSOWIN-UHFFFAOYSA-N
Compound name
2-[1-[2-chloro-3-cyclopropyl-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-methylbut-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.13696 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.14424 227.9
[M+Na]+ 725.12618 240.7
[M-H]- 701.12968 228.4
[M+NH4]+ 720.17078 224.4
[M+K]+ 741.10012 227.6
[M+H-H2O]+ 685.13422 211.6
[M+HCOO]- 747.13516 220.0
[M+CH3COO]- 761.15081 265.7
[M+Na-2H]- 723.11163 221.4
[M]+ 702.13641 227.4
[M]- 702.13751 227.4
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.