CID 9543153
3-oxoadipyl-coa
Structural Information
- Molecular Formula
- C27H42N7O20P3S
- SMILES
- CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O
- InChI
- InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1
- InChIKey
- VKKKAAPGXHWXOO-BIEWRJSYSA-N
- Compound name
- 6-[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]ethylsulfanyl]-4,6-dioxohexanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 910.14913 | 261.6 |
[M+Na]+ | 932.13107 | 264.3 |
[M-H]- | 908.13457 | 262.3 |
[M+NH4]+ | 927.17567 | 262.2 |
[M+K]+ | 948.10501 | 258.8 |
[M+H-H2O]+ | 892.13911 | 245.2 |
[M+HCOO]- | 954.14005 | 263.3 |
[M+CH3COO]- | 968.15570 | 266.4 |
[M+Na-2H]- | 930.11652 | 266.8 |
[M]+ | 909.14130 | 263.5 |
[M]- | 909.14240 | 263.5 |