CID 16061368

2,4,4-trimethyl-3-hydroxypentanoyl-coa

Structural Information

Molecular Formula
C29H50N7O18P3S
SMILES
CC(C(C(C)(C)C)O)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/C29H50N7O18P3S/c1-15(21(39)28(2,3)4)27(42)58-10-9-31-17(37)7-8-32-25(41)22(40)29(5,6)12-51-57(48,49)54-56(46,47)50-11-16-20(53-55(43,44)45)19(38)26(52-16)36-14-35-18-23(30)33-13-34-24(18)36/h13-16,19-22,26,38-40H,7-12H2,1-6H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t15?,16-,19-,20-,21?,22+,26-/m1/s1
InChIKey
RGZDXOXVTMAGSS-RHSXSOHUSA-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] 3-hydroxy-2,4,4-trimethylpentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

909.2146 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.221876 264.3
[M+Na]+ 932.203818 268.8
[M-H]- 908.207324 265.4
[M+NH4]+ 927.248423 265.6
[M+K]+ 948.177758 261.8
[M+H-H2O]+ 892.211860 247.6
[M+HCOO]- 954.212801 266.6
[M+CH3COO]- 968.228451 269.6
[M+Na-2H]- 930.189266 270.4
[M]+ 909.21405142 268.9
[M]- 909.21514858 268.9
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.