CID 53

Alphamethylacetoacetyl coa

Structural Information

Molecular Formula
C26H42N7O18P3S
SMILES
CC(C(=O)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/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)
InChIKey
NHNODHRSCRALBF-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-methyl-3-oxobutanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

104
Patents

865.152 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.15928 255.7
[M+Na]+ 888.14122 259.5
[M-H]- 864.14472 256.3
[M+NH4]+ 883.18582 256.8
[M+K]+ 904.11516 253.3
[M+H-H2O]+ 848.14926 239.3
[M+HCOO]- 910.15020 258.0
[M+CH3COO]- 924.16585 261.2
[M+Na-2H]- 886.12667 260.8
[M]+ 865.15145 260.4
[M]- 865.15255 260.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe