CID 9543236

3-hydroxy-5-oxohexanoyl-coa

Structural Information

Molecular Formula
C27H44N7O19P3S
SMILES
CC(=O)CC(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)O
InChI
InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1
InChIKey
LTOOEXBCTAXFSU-SNIDVWGTSA-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-hydroxy-5-oxohexanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

895.16254 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.16982 261.7
[M+Na]+ 918.15176 264.9
[M-H]- 894.15526 262.3
[M+NH4]+ 913.19636 262.5
[M+K]+ 934.12570 259.3
[M+H-H2O]+ 878.15980 245.3
[M+HCOO]- 940.16074 263.6
[M+CH3COO]- 954.17639 266.7
[M+Na-2H]- 916.13721 266.9
[M]+ 895.16199 264.8
[M]- 895.16309 264.8
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

No patent data available for this compound.