CID 973

Oxalyl-coa

Structural Information

Molecular Formula
C23H36N7O19P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O
InChI
InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)
InChIKey
QVXMZFTWJVBUHP-UHFFFAOYSA-N
Compound name
2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

253
Patents

839.1 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.10728 250.1
[M+Na]+ 862.08922 253.4
[M-H]- 838.09272 249.8
[M+NH4]+ 857.13382 250.8
[M+K]+ 878.06316 248.6
[M+H-H2O]+ 822.09726 234.2
[M+HCOO]- 884.09820 252.1
[M+CH3COO]- 898.11385 255.5
[M+Na-2H]- 860.07467 253.6
[M]+ 839.09945 251.3
[M]- 839.10055 251.3
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.