CID 87094665

Beta-ketovaleryl-coa

Structural Information

Molecular Formula
C26H42N7O18P3S
SMILES
CCC(=O)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/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1
InChIKey
WIOQNWTZBOQTEU-ZMHDXICWSA-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] 3-oxopentanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

388
Patents

865.152 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.15928 257.7
[M+Na]+ 888.14122 261.7
[M-H]- 864.14472 257.5
[M+NH4]+ 883.18582 258.5
[M+K]+ 904.11516 255.6
[M+H-H2O]+ 848.14926 241.5
[M+HCOO]- 910.15020 259.7
[M+CH3COO]- 924.16585 262.9
[M+Na-2H]- 886.12667 261.5
[M]+ 865.15145 260.5
[M]- 865.15255 260.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe