CID 16077932

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-(1h-imidazol-4-ylmethylamino)-3-methyl-but-1-ynyl]phenyl]acetamide

Structural Information

Molecular Formula
C27H26Cl2N8OS
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NCC5=CN=CN5
InChI
InChI=1S/C27H26Cl2N8OS/c1-27(2,32-14-20-13-30-16-31-20)10-9-17-3-7-23(21(28)11-17)33-25(38)15-39-26-34-35-36-37(26)24-8-6-19(12-22(24)29)18-4-5-18/h3,6-8,11-13,16,18,32H,4-5,14-15H2,1-2H3,(H,30,31)(H,33,38)
InChIKey
XZRAZRCGFLHDQU-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-(1H-imidazol-5-ylmethylamino)-3-methylbut-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.13275 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.14003 224.4
[M+Na]+ 603.12197 237.9
[M-H]- 579.12547 228.3
[M+NH4]+ 598.16657 221.3
[M+K]+ 619.09591 223.8
[M+H-H2O]+ 563.13001 210.0
[M+HCOO]- 625.13095 224.3
[M+CH3COO]- 639.14660 228.0
[M+Na-2H]- 601.10742 220.5
[M]+ 580.13220 226.2
[M]- 580.13330 226.2
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.