CID 505736
4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]-2-ethoxy-benzoic acid
Structural Information
- Molecular Formula
- C27H31Cl2NO7
- SMILES
- CCOC1=C(C=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC(C)(C)C(C)(C)C)C(=O)O
- InChI
- InChI=1S/C27H31Cl2NO7/c1-7-36-22-13-17(9-10-18(22)24(33)34)30(15-16-8-11-19(28)20(29)12-16)23(32)14-21(31)25(35)37-27(5,6)26(2,3)4/h8-13H,7,14-15H2,1-6H3,(H,33,34)
- InChIKey
- QIRTUYCQGSUHAQ-UHFFFAOYSA-N
- Compound name
- 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]-2-ethoxybenzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 552.15505 | 219.1 |
[M+Na]+ | 574.13699 | 223.8 |
[M-H]- | 550.14049 | 225.5 |
[M+NH4]+ | 569.18159 | 225.4 |
[M+K]+ | 590.11093 | 221.5 |
[M+H-H2O]+ | 534.14503 | 213.2 |
[M+HCOO]- | 596.14597 | 225.6 |
[M+CH3COO]- | 610.16162 | 251.6 |
[M+Na-2H]- | 572.12244 | 216.0 |
[M]+ | 551.14722 | 231.0 |
[M]- | 551.14832 | 231.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.