CID 134820408

6-methyl-3,7-dioxodecanedioyl-coa

Structural Information

Molecular Formula
C32H50N7O21P3S
SMILES
CC(CCC(=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)C(=O)CCC(=O)O
InChI
InChI=1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/t17?,20-,25-,26-,27+,31-/m1/s1
InChIKey
AXSVBUFHIJJGAA-UKABSPJOSA-N
Compound name
10-[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]ethylsulfanyl]-5-methyl-4,8,10-trioxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

993.19934 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.20662 273.9
[M+Na]+ 1016.1886 275.7
[M-H]- 992.19206 276.3
[M+NH4]+ 1011.2332 274.6
[M+K]+ 1032.1625 269.3
[M+H-H2O]+ 976.19660 256.7
[M+HCOO]- 1038.1975 275.4
[M+CH3COO]- 1052.2132 278.1
[M+Na-2H]- 1014.1740 282.1
[M]+ 993.19879 277.9
[M]- 993.19989 277.9
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.