CID 16077911

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[2-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]ethynyl]phenyl]acetamide

Structural Information

Molecular Formula
C28H28Cl2N6OS
SMILES
C1CCN(C1)CC2(CC2)C#CC3=CC(=C(C=C3)NC(=O)CSC4=NN=NN4C5=C(C=C(C=C5)C6CC6)Cl)Cl
InChI
InChI=1S/C28H28Cl2N6OS/c29-22-15-19(9-10-28(11-12-28)18-35-13-1-2-14-35)3-7-24(22)31-26(37)17-38-27-32-33-34-36(27)25-8-6-21(16-23(25)30)20-4-5-20/h3,6-8,15-16,20H,1-2,4-5,11-14,17-18H2,(H,31,37)
InChIKey
SRRNWTLUSFJXBL-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[2-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]ethynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1422 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.14948 208.4
[M+Na]+ 589.13142 223.3
[M-H]- 565.13492 215.8
[M+NH4]+ 584.17602 206.5
[M+K]+ 605.10536 209.7
[M+H-H2O]+ 549.13946 199.5
[M+HCOO]- 611.14040 209.5
[M+CH3COO]- 625.15605 213.1
[M+Na-2H]- 587.11687 203.1
[M]+ 566.14165 211.4
[M]- 566.14275 211.4
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.