CID 171119064
3z,6z,9z,12z-octadecatetraenoyl-coa
Structural Information
- Molecular Formula
- C39H62N7O17P3S
- SMILES
- CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
- InChI
- InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,17-18,26-28,32-34,38,49-50H,4-7,10,13,16,19-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-,18-17-/t28-,32-,33-,34+,38-/m1/s1
- InChIKey
- WCELJRJTALYIIW-BNGNAIPSSA-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] (3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1026.3209 | 294.0 |
[M+Na]+ | 1048.3028 | 298.2 |
[M-H]- | 1024.3063 | 293.3 |
[M+NH4]+ | 1043.3474 | 294.4 |
[M+K]+ | 1064.2768 | 290.4 |
[M+H-H2O]+ | 1008.3109 | 276.5 |
[M+HCOO]- | 1070.3118 | 294.8 |
[M+CH3COO]- | 1084.3275 | 297.2 |
[M+Na-2H]- | 1046.2883 | 297.4 |
[M]+ | 1025.3131 | 295.6 |
[M]- | 1025.3141 | 295.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.