CID 70680276

2-oxoglutaryl-coa

Structural Information

Molecular Formula
C26H40N7O20P3S
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(=O)CCC(=O)O)O
InChI
InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,18-,19-,20?,24-/m1/s1
InChIKey
QYHKIXYHXCJHTR-XBTRWLRFSA-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]-4,5-dioxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

75
Patents

895.12616 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.13344 258.3
[M+Na]+ 918.11538 261.0
[M-H]- 894.11888 259.0
[M+NH4]+ 913.15998 258.9
[M+K]+ 934.08932 255.6
[M+H-H2O]+ 878.12342 242.0
[M+HCOO]- 940.12436 260.1
[M+CH3COO]- 954.14001 263.2
[M+Na-2H]- 916.10083 263.4
[M]+ 895.12561 260.2
[M]- 895.12671 260.2
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.