CID 153764
Tallysomycin s2b
Structural Information
- Molecular Formula
- C60H93N18O26S3
- SMILES
- CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCC[S+](C)C)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N
- InChI
- InChI=1S/C60H92N18O26S3/c1-19-34(75-49(77-47(19)64)24(10-31(62)83)69-12-23(61)48(65)92)51(94)76-36(44(25-13-67-18-70-25)101-59-46(40(88)37(85)29(14-79)100-59)102-58-42(90)45(103-60(66)97)38(86)30(15-80)99-58)53(96)71-20(2)28(82)11-32(84)74-35(21(3)81)52(95)78-54(104-57-41(89)39(87)33(63)22(4)98-57)43(91)56-73-27(17-106-56)55-72-26(16-105-55)50(93)68-8-7-9-107(5)6/h13,16-18,20-24,28-30,33,35-46,54,57-59,69,79-82,85-91H,7-12,14-15,61,63H2,1-6H3,(H13-,62,64,65,66,67,68,70,71,74,75,76,77,78,83,84,92,93,94,95,96,97)/p+1
- InChIKey
- XFBMULDBVBSTQB-UHFFFAOYSA-O
- Compound name
- 3-[[2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypentanoyl]amino]-3-hydroxybutanoyl]amino]-2-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-1-hydroxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1578.5743 | 403.1 |
| [M+Na]+ | 1600.5562 | 399.3 |
| [M-H]- | 1576.5597 | 410.0 |
| [M+NH4]+ | 1595.6008 | 403.6 |
| [M+K]+ | 1616.5302 | 403.5 |
| [M+H-H2O]+ | 1560.5643 | 384.3 |
| [M+HCOO]- | 1622.5652 | 399.8 |
| [M+CH3COO]- | 1636.5809 | 398.1 |
| [M+Na-2H]- | 1598.5417 | 433.5 |
| [M]+ | 1577.5665 | 422.1 |
| [M]- | 1577.5675 | 422.1 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.