CID 135431094
Rifalazil
Structural Information
- Molecular Formula
- C51H64N4O13
- SMILES
- C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)/C
- InChI
- InChI=1S/C51H64N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,58-60,62H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
- InChIKey
- IXSVOCGZBUJEPI-HTQYORAHSA-N
- Compound name
- [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 941.45424 | 281.7 |
[M+Na]+ | 963.43618 | 289.9 |
[M-H]- | 939.43968 | 277.9 |
[M+NH4]+ | 958.48078 | 283.4 |
[M+K]+ | 979.41012 | 270.5 |
[M+H-H2O]+ | 923.44422 | 265.1 |
[M+HCOO]- | 985.44516 | 284.3 |
[M+CH3COO]- | 999.46081 | 287.0 |
[M+Na-2H]- | 961.42163 | 291.5 |
[M]+ | 940.44641 | 304.0 |
[M]- | 940.44751 | 304.0 |