CID 6444209
Arugomycin
Structural Information
- Molecular Formula
- C80H112N2O37
- SMILES
- CC1C(C(CC(O1)OC2C(OC(CC2(C)[N+](=O)[O-])OC3C(OC(CC3O)OC4C(C(C5OC6=C7C(=C(C=C6C4(O5)C)O)C(=O)C8=C(C7=O)C=C9C(C(CC(C9=C8O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)/C=C/C(=O)O)OC)OC)O)OC)(C)O)C(=O)OC)O)N(C)C)C)C)OC)O
- InChI
- InChI=1S/C80H112N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,83-85,89,91,93,95H,22-29H2,1-17H3,(H,86,87)/b19-18+
- InChIKey
- MWGPOKWHXRTZII-VHEBQXMUSA-N
- Compound name
- (E)-4-[6-[6-[6-[6-[[23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobut-2-enoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1693.7016 | 385.5 |
| [M+Na]+ | 1715.6835 | 389.1 |
| [M-H]- | 1691.6870 | 392.0 |
| [M+NH4]+ | 1710.7281 | 390.1 |
| [M+K]+ | 1731.6575 | 381.7 |
| [M+H-H2O]+ | 1675.6916 | 394.9 |
| [M+HCOO]- | 1737.6925 | 388.5 |
| [M+CH3COO]- | 1751.7082 | 388.2 |
| [M+Na-2H]- | 1713.6690 | 425.2 |
| [M]+ | 1692.6938 | 408.1 |
| [M]- | 1692.6948 | 408.1 |
Literature stripe
Patent stripe
