CID 4487557

4-hydroxybutyryl-coa

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

1726
Patents

853.152 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.159276 259.2
[M+Na]+ 876.141218 263.2
[M-H]- 852.144724 258.0
[M+NH4]+ 871.185823 259.7
[M+K]+ 892.115158 258.1
[M+H-H2O]+ 836.149260 243.2
[M+HCOO]- 898.150201 260.9
[M+CH3COO]- 912.165851 264.1
[M+Na-2H]- 874.126666 261.6
[M]+ 853.15145142 259.6
[M]- 853.15254858 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