CID 53481016

2-methylhexanoyl-coa

Structural Information

Molecular Formula
C28H48N7O17P3S
SMILES
CCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(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/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22?,26-/m1/s1
InChIKey
QZBBWKARTWOCMU-BEMBNQBDSA-N
Compound name
S-[2-[3-[[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-methylhexanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

879.20404 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.21132 264.4
[M+Na]+ 902.19326 268.9
[M-H]- 878.19676 264.2
[M+NH4]+ 897.23786 265.4
[M+K]+ 918.16720 262.5
[M+H-H2O]+ 862.20130 248.0
[M+HCOO]- 924.20224 266.5
[M+CH3COO]- 938.21789 269.5
[M+Na-2H]- 900.17871 268.4
[M]+ 879.20349 268.4
[M]- 879.20459 268.4
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

No patent data available for this compound.