CID 11966136

5-hydroxypentanoyl-coa

Structural Information

Molecular Formula
C26H44N7O18P3S
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)CCCCO)O
InChI
InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1
InChIKey
AMSWDUXCNHIVFP-ZMHDXICWSA-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] 5-hydroxypentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

199
Patents

867.16766 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.17494 262.5
[M+Na]+ 890.15688 266.6
[M-H]- 866.16038 261.3
[M+NH4]+ 885.20148 263.0
[M+K]+ 906.13082 261.3
[M+H-H2O]+ 850.16492 246.4
[M+HCOO]- 912.16586 264.1
[M+CH3COO]- 926.18151 267.2
[M+Na-2H]- 888.14233 265.0
[M]+ 867.16711 262.9
[M]- 867.16821 262.9
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

patents stripe