CID 9543279

2-methyl-3-oxohexanoyl-coa

Structural Information

Molecular Formula
C28H46N7O18P3S
SMILES
CCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C28H46N7O18P3S/c1-5-6-16(36)15(2)27(41)57-10-9-30-18(37)7-8-31-25(40)22(39)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,5-12H2,1-4H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1
InChIKey
OLGJBADLFLQCOO-OXXAVVHVSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-oxohexanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

893.1833 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.19058 262.3
[M+Na]+ 916.17252 266.1
[M-H]- 892.17602 262.9
[M+NH4]+ 911.21712 263.3
[M+K]+ 932.14646 259.6
[M+H-H2O]+ 876.18056 245.7
[M+HCOO]- 938.18150 264.4
[M+CH3COO]- 952.19715 267.5
[M+Na-2H]- 914.15797 267.5
[M]+ 893.18275 267.0
[M]- 893.18385 267.0
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.