CID 440610

Ketohexanoyl-coa

Structural Information

Molecular Formula
C27H44N7O18P3S
SMILES
CCCC(=O)CC(=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/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22?,26-/m1/s1
InChIKey
NFOYYXQAVVYWKV-ZOGSZLKASA-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] 3-oxohexanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

182
Patents

879.16766 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.17494 261.0
[M+Na]+ 902.15688 265.0
[M-H]- 878.16038 260.9
[M+NH4]+ 897.20148 261.8
[M+K]+ 918.13082 258.8
[M+H-H2O]+ 862.16492 244.7
[M+HCOO]- 924.16586 262.9
[M+CH3COO]- 938.18151 266.1
[M+Na-2H]- 900.14233 264.9
[M]+ 879.16711 263.8
[M]- 879.16821 263.8
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

patents stripe