CID 54

2-methylbutyryl-coa

Structural Information

Molecular Formula
C26H44N7O17P3S
SMILES
CCC(C)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/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)
InChIKey
LYNVNYDEQMMNMZ-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] 2-methylbutanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

488
Patents

851.1727 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.179976 257.8
[M+Na]+ 874.161918 262.3
[M-H]- 850.165424 257.5
[M+NH4]+ 869.206523 258.8
[M+K]+ 890.135858 256.1
[M+H-H2O]+ 834.169960 241.6
[M+HCOO]- 896.170901 260.0
[M+CH3COO]- 910.186551 263.2
[M+Na-2H]- 872.147366 261.6
[M]+ 851.17215142 261.8
[M]- 851.17324858 261.8
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.