CID 505622

Tert-butyl 4-((3,5-dichloro-4-hydroxybenzyl){3-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C24H26Cl2N2O6
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C(=C1)Cl)O)Cl)C2=CC=CC(=C2)C(=O)N(C)C
InChI
InChI=1S/C24H26Cl2N2O6/c1-24(2,3)34-23(33)19(29)12-20(30)28(13-14-9-17(25)21(31)18(26)10-14)16-8-6-7-15(11-16)22(32)27(4)5/h6-11,31H,12-13H2,1-5H3
InChIKey
ZBTADIPHTNQPTK-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-[(3,5-dichloro-4-hydroxyphenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.1168 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.12408 211.1
[M+Na]+ 531.10602 216.3
[M-H]- 507.10952 219.0
[M+NH4]+ 526.15062 219.4
[M+K]+ 547.07996 214.5
[M+H-H2O]+ 491.11406 204.9
[M+HCOO]- 553.11500 221.4
[M+CH3COO]- 567.13065 248.4
[M+Na-2H]- 529.09147 207.2
[M]+ 508.11625 221.6
[M]- 508.11735 221.6
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.