CID 71448911

Opc8-3-ketoacyl-coa

Structural Information

Molecular Formula
C39H62N7O19P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1
InChIKey
YYCCMACTOAJGGW-OZVHGMPNSA-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-oxo-8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1057.3033 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.3106 299.3
[M+Na]+ 1080.2925 307.7
[M+NH4]+ 1075.3371 304.0
[M+K]+ 1096.2665 301.2
[M-H]- 1056.2960 299.0
[M+Na-2H]- 1078.2780 302.8
[M]+ 1057.3028 302.9
[M]- 1057.3038 302.9
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

No patent data available for this compound.