CID 54694061
Beta-apo-oxytetracycline
Structural Information
- Molecular Formula
- C22H22N2O8
- SMILES
- CC1=C2C=CC=C(C2=C(C3=C1[C@H](OC3=O)[C@H]4[C@@H](C(=C(C(=O)[C@@H]4O)C(=O)N)O)N(C)C)O)O
- InChI
- InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15-,18+,20-/m0/s1
- InChIKey
- DRKMHDAKULCOKQ-VPZFNDQJSA-N
- Compound name
- (3S,4S,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 443.14488 | 201.7 |
[M+Na]+ | 465.12682 | 209.0 |
[M-H]- | 441.13032 | 207.7 |
[M+NH4]+ | 460.17142 | 211.0 |
[M+K]+ | 481.10076 | 207.9 |
[M+H-H2O]+ | 425.13486 | 195.6 |
[M+HCOO]- | 487.13580 | 214.1 |
[M+CH3COO]- | 501.15145 | 239.7 |
[M+Na-2H]- | 463.11227 | 197.4 |
[M]+ | 442.13705 | 203.4 |
[M]- | 442.13815 | 203.4 |
Literature stripe
No literature data available for this compound.