CID 5288883
Ns00072833
Structural Information
- Molecular Formula
- C24H32N7O15P2
- SMILES
- CC(=O)CC1=C(C=[N+](C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)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)O)O)O)C(=O)N
- InChI
- InChI=1S/C24H31N7O15P2/c1-10(32)4-11-2-3-30(5-12(11)21(26)37)23-18(35)16(33)13(44-23)6-42-47(38,39)46-48(40,41)43-7-14-17(34)19(36)24(45-14)31-9-29-15-20(25)27-8-28-22(15)31/h2-3,5,8-9,13-14,16-19,23-24,33-36H,4,6-7H2,1H3,(H5-,25,26,27,28,37,38,39,40,41)/p+1/t13-,14-,16-,17-,18-,19-,23-,24-/m1/s1
- InChIKey
- SGHBFOOIAAJJMI-YDKVLQLQSA-O
- Compound name
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-oxopropyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 721.15048 | 237.4 |
[M+Na]+ | 743.13242 | 243.5 |
[M-H]- | 719.13592 | 233.1 |
[M+NH4]+ | 738.17702 | 239.3 |
[M+K]+ | 759.10636 | 243.0 |
[M+H-H2O]+ | 703.14046 | 224.5 |
[M+HCOO]- | 765.14140 | 240.8 |
[M+CH3COO]- | 779.15705 | 244.5 |
[M+Na-2H]- | 741.11787 | 237.1 |
[M]+ | 720.14265 | 252.9 |
[M]- | 720.14375 | 252.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.