CID 16078190

Benzeneacetamide, 2-hydroxy-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
C27H26Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CC4=CC=CC=C4O)Cl)Cl
InChI
InChI=1S/C27H26Cl2N6O3S/c1-27(2,3)17-8-11-22(20(29)13-17)35-26(32-33-34-35)39-15-25(38)31-21-10-9-18(14-19(21)28)30-24(37)12-16-6-4-5-7-23(16)36/h4-11,13-14,36H,12,15H2,1-3H3,(H,30,37)(H,31,38)
InChIKey
IWTUZGRDOJVZNI-UHFFFAOYSA-N
Compound name
N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(2-hydroxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1164 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.12368 233.4
[M+Na]+ 607.10562 240.2
[M-H]- 583.10912 240.4
[M+NH4]+ 602.15022 234.2
[M+K]+ 623.07956 232.0
[M+H-H2O]+ 567.11366 223.0
[M+HCOO]- 629.11460 235.1
[M+CH3COO]- 643.13025 252.6
[M+Na-2H]- 605.09107 231.0
[M]+ 584.11585 240.4
[M]- 584.11695 240.4
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.