CID 16078094

Acetamide, n-[(4-aminophenyl)methyl]-2-[3-chloro-4-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenoxy]-

Structural Information

Molecular Formula
C28H29Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCC4=CC=C(C=C4)N)Cl)Cl
InChI
InChI=1S/C28H29Cl2N7O3S/c1-28(2,3)18-6-11-24(22(30)12-18)37-27(34-35-36-37)41-16-26(39)33-23-10-9-20(13-21(23)29)40-15-25(38)32-14-17-4-7-19(31)8-5-17/h4-13H,14-16,31H2,1-3H3,(H,32,38)(H,33,39)
InChIKey
KDIOVWYSXRXLFG-UHFFFAOYSA-N
Compound name
N-[(4-aminophenyl)methyl]-2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.14294 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.15022 240.6
[M+Na]+ 636.13216 246.4
[M-H]- 612.13566 248.2
[M+NH4]+ 631.17676 240.3
[M+K]+ 652.10610 238.6
[M+H-H2O]+ 596.14020 229.6
[M+HCOO]- 658.14114 243.9
[M+CH3COO]- 672.15679 262.0
[M+Na-2H]- 634.11761 238.4
[M]+ 613.14239 248.1
[M]- 613.14349 248.1
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.