CID 9543190

Cyclohexa-2,5-diene-1-carbonyl-coa

Structural Information

Molecular Formula
C28H42N7O17P3S
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=CCC=C4)O
InChI
InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
GHVYLQATKJQWLV-TYHXJLICSA-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] cyclohexa-2,5-diene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

873.1571 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.16438 262.2
[M+Na]+ 896.14632 267.7
[M-H]- 872.14982 261.9
[M+NH4]+ 891.19092 263.5
[M+K]+ 912.12026 261.6
[M+H-H2O]+ 856.15436 245.0
[M+HCOO]- 918.15530 264.6
[M+CH3COO]- 932.17095 267.7
[M+Na-2H]- 894.13177 265.2
[M]+ 873.15655 267.4
[M]- 873.15765 267.4
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

No patent data available for this compound.