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

36
Patents

949.20953 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.216806 272.0
[M+Na]+ 972.198748 275.3
[M-H]- 948.202254 272.8
[M+NH4]+ 967.243353 272.8
[M+K]+ 988.172688 268.5
[M+H-H2O]+ 932.206790 255.2
[M+HCOO]- 994.207731 273.6
[M+CH3COO]- 1008.223381 276.5
[M+Na-2H]- 970.184196 277.5
[M]+ 949.20898142 275.5
[M]- 949.21007858 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