CID 90657356

3,5-dioxodecanoyl-coa

Structural Information

Molecular Formula
C31H50N7O19P3S
SMILES
CCCCCC(=O)CC(=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/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1
InChIKey
CFIAMSAKPMQXNK-HSJNEKGZSA-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] 3,5-dioxodecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

33
Patents

949.20953 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.21681 272.0
[M+Na]+ 972.19875 275.3
[M-H]- 948.20225 272.8
[M+NH4]+ 967.24335 272.8
[M+K]+ 988.17269 268.5
[M+H-H2O]+ 932.20679 255.2
[M+HCOO]- 994.20773 273.6
[M+CH3COO]- 1008.2234 276.5
[M+Na-2H]- 970.18420 277.5
[M]+ 949.20898 275.5
[M]- 949.21008 275.5
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