CID 9543137

2-hydroxy-6-oxocyclohexane-1-carbonyl-coa

Structural Information

Molecular Formula
C28H44N7O19P3S
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)C4C(CCCC4=O)O)O
InChI
InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1
InChIKey
XUJOIUADEGVEIA-SOAMHPODSA-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-hydroxy-6-oxocyclohexane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

907.16254 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.16982 266.7
[M+Na]+ 930.15176 270.5
[M-H]- 906.15526 266.3
[M+NH4]+ 925.19636 267.3
[M+K]+ 946.12570 265.5
[M+H-H2O]+ 890.15980 250.4
[M+HCOO]- 952.16074 268.3
[M+CH3COO]- 966.17639 271.4
[M+Na-2H]- 928.13721 271.2
[M]+ 907.16199 267.1
[M]- 907.16309 267.1
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.