CID 16077894

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

Structural Information

Molecular Formula
C26H27Cl2N7O2S
SMILES
CCNC(=O)NC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C26H27Cl2N7O2S/c1-4-29-24(37)31-26(2,3)12-11-16-5-9-21(19(27)13-16)30-23(36)15-38-25-32-33-34-35(25)22-10-8-18(14-20(22)28)17-6-7-17/h5,8-10,13-14,17H,4,6-7,15H2,1-3H3,(H,30,36)(H2,29,31,37)
InChIKey
HNBUOTUOADWDCS-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-(ethylcarbamoylamino)-3-methylbut-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.1324 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.13968 224.9
[M+Na]+ 594.12162 236.8
[M-H]- 570.12512 229.7
[M+NH4]+ 589.16622 223.5
[M+K]+ 610.09556 224.4
[M+H-H2O]+ 554.12966 212.0
[M+HCOO]- 616.13060 226.2
[M+CH3COO]- 630.14625 253.6
[M+Na-2H]- 592.10707 222.3
[M]+ 571.13185 227.6
[M]- 571.13295 227.6
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.