CID 16078087

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

Structural Information

Molecular Formula
C28H28Cl2N6O5S
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)O)O)Cl)Cl
InChI
InChI=1S/C28H28Cl2N6O5S/c1-28(2,3)17-5-8-22(20(30)11-17)36-27(33-34-35-36)42-15-26(40)32-21-7-6-18(12-19(21)29)41-14-25(39)31-13-16-4-9-23(37)24(38)10-16/h4-12,37-38H,13-15H2,1-3H3,(H,31,39)(H,32,40)
InChIKey
YPYYBSUVCLXQHB-UHFFFAOYSA-N
Compound name
2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-[(3,4-dihydroxyphenyl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.1219 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.12918 239.5
[M+Na]+ 653.11112 245.2
[M-H]- 629.11462 245.6
[M+NH4]+ 648.15572 237.8
[M+K]+ 669.08506 238.3
[M+H-H2O]+ 613.11916 229.6
[M+HCOO]- 675.12010 240.0
[M+CH3COO]- 689.13575 259.1
[M+Na-2H]- 651.09657 237.0
[M]+ 630.12135 248.2
[M]- 630.12245 248.2
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.