CID 16077708

[4-[3-chloro-4-[[2-[[4-(2-chloro-4-cyclopropyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]-2,2-dimethyl-but-3-ynyl] carbamate

Structural Information

Molecular Formula
C27H27Cl2N5O3S
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)C3CC3)Cl)SCC(=O)NC4=C(C=C(C=C4)C#CC(C)(C)COC(=O)N)Cl
InChI
InChI=1S/C27H27Cl2N5O3S/c1-16-32-33-26(34(16)23-9-7-19(13-21(23)29)18-5-6-18)38-14-24(35)31-22-8-4-17(12-20(22)28)10-11-27(2,3)15-37-25(30)36/h4,7-9,12-13,18H,5-6,14-15H2,1-3H3,(H2,30,36)(H,31,35)
InChIKey
BVWMQUOQQGPLPJ-UHFFFAOYSA-N
Compound name
[4-[3-chloro-4-[[2-[[4-(2-chloro-4-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]-2,2-dimethylbut-3-ynyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.12115 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.12843 224.8
[M+Na]+ 594.11037 238.0
[M-H]- 570.11387 231.1
[M+NH4]+ 589.15497 225.0
[M+K]+ 610.08431 225.7
[M+H-H2O]+ 554.11841 213.1
[M+HCOO]- 616.11935 225.9
[M+CH3COO]- 630.13500 252.5
[M+Na-2H]- 592.09582 220.1
[M]+ 571.12060 229.2
[M]- 571.12170 229.2
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.