CID 54686890
Schembl2612840
Structural Information
- Molecular Formula
- C27H25FN2O7
- SMILES
- CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C5=CC=C(C=C5)F
- InChI
- InChI=1S/C27H25FN2O7/c1-30(2)21-16-10-12-9-15-14(11-3-5-13(28)6-4-11)7-8-17(31)19(15)22(32)18(12)24(34)27(16,37)25(35)20(23(21)33)26(29)36/h3-8,12,16,21,31-32,35,37H,9-10H2,1-2H3,(H2,29,36)/t12-,16-,21-,27-/m0/s1
- InChIKey
- QRTSHSXPYXKPOI-GIILHLCXSA-N
- Compound name
- (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 509.17186 | 217.5 |
[M+Na]+ | 531.15380 | 224.1 |
[M-H]- | 507.15730 | 220.8 |
[M+NH4]+ | 526.19840 | 225.9 |
[M+K]+ | 547.12774 | 220.9 |
[M+H-H2O]+ | 491.16184 | 208.0 |
[M+HCOO]- | 553.16278 | 224.7 |
[M+CH3COO]- | 567.17843 | 252.3 |
[M+Na-2H]- | 529.13925 | 215.2 |
[M]+ | 508.16403 | 214.7 |
[M]- | 508.16513 | 214.7 |
Literature stripe
No literature data available for this compound.