CID 11970167
Cordycepin-trimer 2'-(vitamin d2 succinate)
Structural Information
- Molecular Formula
- C62H83N15O16P2
- SMILES
- C[C@@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)OC(=O)CCC(=O)OC4CC(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7CC(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1CC(OC1N1C=NC2=C(N=CN=C21)N)CO)C
- InChI
- InChI=1S/C62H83N15O16P2/c1-33(2)34(3)9-10-36(5)43-15-16-44-37(8-7-19-62(43,44)6)12-13-38-20-39(14-11-35(38)4)87-48(79)17-18-49(80)91-45-22-41(89-59(45)75-30-72-50-53(63)66-27-69-56(50)75)25-85-95(83,84)93-47-23-42(90-61(47)77-32-74-52-55(65)68-29-71-58(52)77)26-86-94(81,82)92-46-21-40(24-78)88-60(46)76-31-73-51-54(64)67-28-70-57(51)76/h9-10,12-13,27-34,36,39-47,59-61,78H,4,7-8,11,14-26H2,1-3,5-6H3,(H,81,82)(H,83,84)(H2,63,66,69)(H2,64,67,70)(H2,65,68,71)/b10-9+,37-12+,38-13-/t34-,36-,39+,40?,41?,42?,43+,44-,45?,46?,47?,59?,60?,61?,62+/m0/s1
- InChIKey
- JTCJATPJBMLIPQ-HLXDOUCTSA-N
- Compound name
- 1-O-[(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-O-[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] butanedioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1356.5691 | 267.6 |
| [M+Na]+ | 1378.5510 | 275.1 |
| [M-H]- | 1354.5545 | 263.3 |
| [M+NH4]+ | 1373.5956 | 269.4 |
| [M+K]+ | 1394.5250 | 275.7 |
| [M+H-H2O]+ | 1338.5591 | 254.2 |
| [M+HCOO]- | 1400.5600 | 269.7 |
| [M+CH3COO]- | 1414.5757 | 271.8 |
| [M+Na-2H]- | 1376.5365 | 259.6 |
| [M]+ | 1355.5613 | 284.0 |
| [M]- | 1355.5623 | 284.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.