CID 15993
2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
Structural Information
- Molecular Formula
- C10H16N5O12P3
- SMILES
- C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
- InChI
- InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
- InChIKey
- SUYVUBYJARFZHO-RRKCRQDMSA-N
- Compound name
- [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 492.00810 | 194.2 |
[M+Na]+ | 513.99004 | 199.4 |
[M-H]- | 489.99354 | 188.6 |
[M+NH4]+ | 509.03464 | 193.8 |
[M+K]+ | 529.96398 | 195.7 |
[M+H-H2O]+ | 473.99808 | 179.2 |
[M+HCOO]- | 535.99902 | 196.6 |
[M+CH3COO]- | 550.01467 | 227.2 |
[M+Na-2H]- | 511.97549 | 186.0 |
[M]+ | 491.00027 | 184.6 |
[M]- | 491.00137 | 184.6 |