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 265.7
[M+Na]+ 914.15688 270.3
[M-H]- 890.16038 265.2
[M+NH4]+ 909.20148 266.6
[M+K]+ 930.13082 265.1
[M+H-H2O]+ 874.16492 248.9
[M+HCOO]- 936.16586 267.6
[M+CH3COO]- 950.18151 270.7
[M+Na-2H]- 912.14233 269.5
[M]+ 891.16711 268.3
[M]- 891.16821 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

No patent data available for this compound.