CID 9543129

2-amino-5-oxocyclohex-1-enecarbonyl-coa

Structural Information

Molecular Formula
C28H43N8O18P3S
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@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O
InChI
InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
CNGNJOBQFRZLRY-TYHXJLICSA-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] 2-amino-5-oxocyclohexene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2
Patents

904.1629 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.17018 269.7
[M+Na]+ 927.15212 274.0
[M-H]- 903.15562 269.5
[M+NH4]+ 922.19672 270.7
[M+K]+ 943.12606 269.5
[M+H-H2O]+ 887.16016 253.1
[M+HCOO]- 949.16110 271.5
[M+CH3COO]- 963.17675 274.4
[M+Na-2H]- 925.13757 275.9
[M]+ 904.16235 273.4
[M]- 904.16345 273.4
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