CID 155818812
Chebi:167863
Structural Information
- Molecular Formula
- C43H62N7O22P3S
- SMILES
- CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC/C=C(\C)/[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O)O
- InChI
- InChI=1S/C43H62N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,27-28,34,36-37,41,51,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/b22-10+,23-9+/t27-,28-,34-,36-,37+,41-/m1/s1
- InChIKey
- SLRWGIUROXWJNC-CVEXOHRESA-N
- Compound name
- S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,4E,8E)-3-hydroxy-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1154.2955 | 313.0 |
[M+Na]+ | 1176.2774 | 316.9 |
[M-H]- | 1152.2809 | 317.8 |
[M+NH4]+ | 1171.3220 | 315.2 |
[M+K]+ | 1192.2514 | 313.4 |
[M+H-H2O]+ | 1136.2855 | 298.3 |
[M+HCOO]- | 1198.2864 | 314.9 |
[M+CH3COO]- | 1212.3021 | 316.7 |
[M+Na-2H]- | 1174.2629 | 320.8 |
[M]+ | 1153.2877 | 320.4 |
[M]- | 1153.2887 | 320.4 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.