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

3
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

literature stripe

Patent stripe

patents stripe