CID 504878

4-((3,4-dichlorobenzyl){3,4-dioxo-4-[(2,2,6,6-tetramethylcyclohexyl)oxy]butanoyl}amino)-2-methoxybenzoic acid

Structural Information

Molecular Formula
C29H33Cl2NO7
SMILES
CC1(CCCC(C1OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)O)OC)(C)C)C
InChI
InChI=1S/C29H33Cl2NO7/c1-28(2)11-6-12-29(3,4)27(28)39-26(37)22(33)15-24(34)32(16-17-7-10-20(30)21(31)13-17)18-8-9-19(25(35)36)23(14-18)38-5/h7-10,13-14,27H,6,11-12,15-16H2,1-5H3,(H,35,36)
InChIKey
QILQVVNJSHRZBA-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,6,6-tetramethylcyclohexyl)oxybutanoyl]amino]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.1634 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.17068 222.1
[M+Na]+ 600.15262 227.1
[M-H]- 576.15612 230.8
[M+NH4]+ 595.19722 230.8
[M+K]+ 616.12656 224.9
[M+H-H2O]+ 560.16066 216.6
[M+HCOO]- 622.16160 228.0
[M+CH3COO]- 636.17725 256.3
[M+Na-2H]- 598.13807 217.0
[M]+ 577.16285 230.9
[M]- 577.16395 230.9
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.