CID 24798719
(r)-2-hydroxybutanoyl-coa(4-)
Structural Information
- Molecular Formula
- C25H42N7O18P3S
- SMILES
- CCC(C(=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)O
- InChI
- InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1
- InChIKey
- AIYBLGFBHQLGMH-MIZDRFBCSA-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] 2-hydroxybutanethioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 854.15928 | 256.8 |
[M+Na]+ | 876.14122 | 264.9 |
[M+NH4]+ | 871.18582 | 261.2 |
[M+K]+ | 892.11516 | 259.8 |
[M-H]- | 852.14472 | 255.5 |
[M+Na-2H]- | 874.12667 | 262.1 |
[M]+ | 853.15145 | 259.6 |
[M]- | 853.15255 | 259.6 |