CID 505722

5-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]-2-methyl-benzoic acid

Structural Information

Molecular Formula
C25H27Cl2NO6
SMILES
CC1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC(C)(C)C(C)C)C(=O)O
InChI
InChI=1S/C25H27Cl2NO6/c1-14(2)25(4,5)34-24(33)21(29)12-22(30)28(13-16-7-9-19(26)20(27)10-16)17-8-6-15(3)18(11-17)23(31)32/h6-11,14H,12-13H2,1-5H3,(H,31,32)
InChIKey
BEFMQNXPFBHGED-UHFFFAOYSA-N
Compound name
5-[(3,4-dichlorophenyl)methyl-[4-(2,3-dimethylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.12155 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.12883 208.8
[M+Na]+ 530.11077 214.0
[M-H]- 506.11427 215.3
[M+NH4]+ 525.15537 216.7
[M+K]+ 546.08471 211.0
[M+H-H2O]+ 490.11881 203.1
[M+HCOO]- 552.11975 216.3
[M+CH3COO]- 566.13540 245.1
[M+Na-2H]- 528.09622 203.7
[M]+ 507.12100 218.7
[M]- 507.12210 218.7
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.