CID 88

3-hydroxy-isobutyryl-coa

Structural Information

Molecular Formula
C25H42N7O18P3S
SMILES
CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
InChIKey
WWEOGFZEFHPUAM-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] 3-hydroxy-2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

808
Patents

853.152 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.159276 257.2
[M+Na]+ 876.141218 261.0
[M-H]- 852.144724 256.8
[M+NH4]+ 871.185823 258.0
[M+K]+ 892.115158 255.8
[M+H-H2O]+ 836.149260 241.0
[M+HCOO]- 898.150201 259.1
[M+CH3COO]- 912.165851 262.4
[M+Na-2H]- 874.126666 260.9
[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

No patent data available for this compound.