CID 9543208

2-hydroxycyclohexane-1-carbonyl-coa

Structural Information

Molecular Formula
C28H46N7O18P3S
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)C4CCCCC4O)O
InChI
InChI=1S/C28H46N7O18P3S/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/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22+,26-/m1/s1
InChIKey
OIFANTIHESWSAR-AZKLLKNGSA-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-hydroxycyclohexane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

893.1833 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.19058 265.9
[M+Na]+ 916.17252 269.9
[M-H]- 892.17602 265.0
[M+NH4]+ 911.21712 266.5
[M+K]+ 932.14646 265.1
[M+H-H2O]+ 876.18056 249.0
[M+HCOO]- 938.18150 267.5
[M+CH3COO]- 952.19715 270.5
[M+Na-2H]- 914.15797 269.8
[M]+ 893.18275 267.0
[M]- 893.18385 267.0
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

patents stripe