CID 16078089

2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-[2-(3,4-dihydroxyphenyl)ethyl]acetamide

Structural Information

Molecular Formula
C29H30Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCCC4=CC(=C(C=C4)O)O)Cl)Cl
InChI
InChI=1S/C29H30Cl2N6O5S/c1-29(2,3)18-5-8-23(21(31)13-18)37-28(34-35-36-37)43-16-27(41)33-22-7-6-19(14-20(22)30)42-15-26(40)32-11-10-17-4-9-24(38)25(39)12-17/h4-9,12-14,38-39H,10-11,15-16H2,1-3H3,(H,32,40)(H,33,41)
InChIKey
GCTPIWWETMCTNK-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.1376 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.14488 243.2
[M+Na]+ 667.12682 248.3
[M-H]- 643.13032 249.1
[M+NH4]+ 662.17142 240.9
[M+K]+ 683.10076 241.3
[M+H-H2O]+ 627.13486 233.1
[M+HCOO]- 689.13580 243.3
[M+CH3COO]- 703.15145 261.7
[M+Na-2H]- 665.11227 240.2
[M]+ 644.13705 252.1
[M]- 644.13815 252.1
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.