CID 4487557

4-hydroxybutyryl-coa(4-)

Structural Information

Molecular Formula
C25H42N7O18P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCO)O
InChI
InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
InChIKey
BAMBWCGEVIAQBF-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-hydroxybutanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1626
Patents

853.152 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.15928 259.2
[M+Na]+ 876.14122 263.2
[M-H]- 852.14472 258.0
[M+NH4]+ 871.18582 259.7
[M+K]+ 892.11516 258.1
[M+H-H2O]+ 836.14926 243.2
[M+HCOO]- 898.15020 260.9
[M+CH3COO]- 912.16585 264.1
[M+Na-2H]- 874.12667 261.6
[M]+ 853.15145 259.6
[M]- 853.15255 259.6
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