CID 5279258
Chembl189928
Structural Information
- Molecular Formula
- C25H26N4O4
- SMILES
- CCC1=C(C=CC(=C1)C(=O)O)OCCC2=CC3=C(N=C2)N(C4=C(C=CC=N4)N(C3=O)C)CC
- InChI
- InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
- InChIKey
- YMKHMSHTUHYJPJ-UHFFFAOYSA-N
- Compound name
- 3-ethyl-4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]benzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 447.20268 | 212.9 |
[M+Na]+ | 469.18462 | 221.1 |
[M-H]- | 445.18812 | 216.5 |
[M+NH4]+ | 464.22922 | 217.9 |
[M+K]+ | 485.15856 | 219.5 |
[M+H-H2O]+ | 429.19266 | 201.0 |
[M+HCOO]- | 491.19360 | 224.3 |
[M+CH3COO]- | 505.20925 | 219.6 |
[M+Na-2H]- | 467.17007 | 213.5 |
[M]+ | 446.19485 | 214.9 |
[M]- | 446.19595 | 214.9 |