CID 24798709

3-hydroxycyclohexa-1,5-diene-1-carbonyl-coa

Structural Information

Molecular Formula
C28H42N7O18P3S
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=CC(CC=C4)O)O
InChI
InChI=1S/C28H42N7O18P3S/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/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(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
QDXKTBIXZUTNGC-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] 3-hydroxycyclohexa-1,5-diene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

889.152 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.15928 265.6
[M+Na]+ 912.14122 270.8
[M-H]- 888.14472 265.6
[M+NH4]+ 907.18582 266.8
[M+K]+ 928.11516 265.0
[M+H-H2O]+ 872.14926 248.8
[M+HCOO]- 934.15020 267.8
[M+CH3COO]- 948.16585 270.9
[M+Na-2H]- 910.12667 269.2
[M]+ 889.15145 269.7
[M]- 889.15255 269.7
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.