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
2
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]+ 880.211316 264.4
[M+Na]+ 902.193258 268.9
[M-H]- 878.196764 264.2
[M+NH4]+ 897.237863 265.4
[M+K]+ 918.167198 262.5
[M+H-H2O]+ 862.201300 248.0
[M+HCOO]- 924.202241 266.5
[M+CH3COO]- 938.217891 269.5
[M+Na-2H]- 900.178706 268.4
[M]+ 879.20349142 268.4
[M]- 879.20458858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.