CID 138319188

(5s)-5-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=CCC[C@@H](C4)O)O
InChI
InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)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/h4,13-14,16-17,20-22,26,36,38-39H,3,5-12H2,1-2H3,(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+/m0/s1
InChIKey
KKBUHPBECHCCGG-IPWBBTITSA-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] (5S)-5-hydroxycyclohexene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

891.16766 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.17494 265.1
[M+Na]+ 914.15688 273.1
[M+NH4]+ 909.20148 269.5
[M+K]+ 930.13082 268.7
[M-H]- 890.16038 263.8
[M+Na-2H]- 912.14233 270.9
[M]+ 891.16711 267.9
[M]- 891.16821 267.9
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.