CID 16077906

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

Structural Information

Molecular Formula
C27H29Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN(C)C
InChI
InChI=1S/C27H29Cl2N7O2S/c1-27(2,31-24(37)15-35(3)4)12-11-17-5-9-22(20(28)13-17)30-25(38)16-39-26-32-33-34-36(26)23-10-8-19(14-21(23)29)18-6-7-18/h5,8-10,13-14,18H,6-7,15-16H2,1-4H3,(H,30,38)(H,31,37)
InChIKey
KCRJRDNIELBJBE-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-2-(dimethylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.1481 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.15538 228.0
[M+Na]+ 608.13732 239.4
[M-H]- 584.14082 233.8
[M+NH4]+ 603.18192 226.5
[M+K]+ 624.11126 227.9
[M+H-H2O]+ 568.14536 214.8
[M+HCOO]- 630.14630 229.4
[M+CH3COO]- 644.16195 258.8
[M+Na-2H]- 606.12277 224.6
[M]+ 585.14755 232.1
[M]- 585.14865 232.1
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.