CID 16077936

Acetamide, n-[2-chloro-4-[3-[2-(cyclopropylamino)ethoxy]-3-methyl-1-butynyl]phenyl]-2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

Molecular Formula
C28H30Cl2N6O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCNC5CC5
InChI
InChI=1S/C28H30Cl2N6O2S/c1-28(2,38-14-13-31-21-7-8-21)12-11-18-3-9-24(22(29)15-18)32-26(37)17-39-27-33-34-35-36(27)25-10-6-20(16-23(25)30)19-4-5-19/h3,6,9-10,15-16,19,21,31H,4-5,7-8,13-14,17H2,1-2H3,(H,32,37)
InChIKey
MFEIMRXUKWGHTO-UHFFFAOYSA-N
Compound name
N-[2-chloro-4-[3-[2-(cyclopropylamino)ethoxy]-3-methylbut-1-ynyl]phenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1528 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.16008 214.0
[M+Na]+ 607.14202 227.6
[M-H]- 583.14552 220.8
[M+NH4]+ 602.18662 210.0
[M+K]+ 623.11596 214.1
[M+H-H2O]+ 567.15006 205.4
[M+HCOO]- 629.15100 216.7
[M+CH3COO]- 643.16665 218.3
[M+Na-2H]- 605.12747 211.8
[M]+ 584.15225 219.8
[M]- 584.15335 219.8
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.