CID 16078065

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

Structural Information

Molecular Formula
C30H34Cl2N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)CC4CC4)Cl)Cl)OCCN5CCCC5
InChI
InChI=1S/C30H34Cl2N6O2S/c1-30(2,40-16-15-37-13-3-4-14-37)12-11-22-7-9-26(24(31)18-22)33-28(39)20-41-29-34-35-36-38(29)27-10-8-23(19-25(27)32)17-21-5-6-21/h7-10,18-19,21H,3-6,13-17,20H2,1-2H3,(H,33,39)
InChIKey
ZWPLNDCJGSBURB-UHFFFAOYSA-N
Compound name
2-[1-[2-chloro-4-(cyclopropylmethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(2-pyrrolidin-1-ylethoxy)but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1841 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.19138 231.8
[M+Na]+ 635.17332 243.5
[M-H]- 611.17682 237.1
[M+NH4]+ 630.21792 229.6
[M+K]+ 651.14726 230.3
[M+H-H2O]+ 595.18136 217.4
[M+HCOO]- 657.18230 229.3
[M+CH3COO]- 671.19795 235.1
[M+Na-2H]- 633.15877 224.6
[M]+ 612.18355 234.2
[M]- 612.18465 234.2
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.