CID 16078191

1h-indole-3-acetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-

Structural Information

Molecular Formula
C29H27Cl2N7O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CC4=CNC5=CC=CC=C54)Cl)Cl
InChI
InChI=1S/C29H27Cl2N7O2S/c1-29(2,3)18-8-11-25(22(31)13-18)38-28(35-36-37-38)41-16-27(40)34-24-10-9-19(14-21(24)30)33-26(39)12-17-15-32-23-7-5-4-6-20(17)23/h4-11,13-15,32H,12,16H2,1-3H3,(H,33,39)(H,34,40)
InChIKey
NNWQBEXASCJGAP-UHFFFAOYSA-N
Compound name
N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(1H-indol-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.1324 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.13968 239.4
[M+Na]+ 630.12162 247.7
[M-H]- 606.12512 247.1
[M+NH4]+ 625.16622 241.0
[M+K]+ 646.09556 239.0
[M+H-H2O]+ 590.12966 229.4
[M+HCOO]- 652.13060 241.1
[M+CH3COO]- 666.14625 244.4
[M+Na-2H]- 628.10707 236.8
[M]+ 607.13185 247.6
[M]- 607.13295 247.6
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.