CID 9543130

6-hydroxycyclohex-1-ene-1-carbonyl-coa

Structural Information

Molecular Formula
C28H44N7O18P3S
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=CCCCC4O)O
InChI
InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1
InChIKey
WBCJUEJWJADAGR-CRVKRRNDSA-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] 6-hydroxycyclohexene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

12
Patents

891.16766 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.174936 265.7
[M+Na]+ 914.156878 270.3
[M-H]- 890.160384 265.2
[M+NH4]+ 909.201483 266.6
[M+K]+ 930.130818 265.1
[M+H-H2O]+ 874.164920 248.9
[M+HCOO]- 936.165861 267.6
[M+CH3COO]- 950.181511 270.7
[M+Na-2H]- 912.142326 269.5
[M]+ 891.16711142 268.3
[M]- 891.16820858 268.3
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