CID 70680347

4-carboxylato-2-thioxobutanoyl-coa(5-)

Structural Information

Molecular Formula
C26H40N7O19P3S2
SMILES
CC(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)C(C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(=O)O)O
InChI
InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,18-,19-,20?,24-/m1/s1
InChIKey
XGUNDVGKYLCWSV-FZEDXVDRSA-N
Compound name
5-[2-[3-[[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-oxo-4-sulfanylidenepentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

911.10333 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.11061 262.2
[M+Na]+ 934.09255 267.4
[M-H]- 910.09605 263.4
[M+NH4]+ 929.13715 264.0
[M+K]+ 950.06649 260.7
[M+H-H2O]+ 894.10059 247.1
[M+HCOO]- 956.10153 265.0
[M+CH3COO]- 970.11718 268.0
[M+Na-2H]- 932.07800 267.7
[M]+ 911.10278 270.1
[M]- 911.10388 270.1
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.