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]+ 910.22188 264.3
[M+Na]+ 932.20382 272.7
[M+NH4]+ 927.24842 269.1
[M+K]+ 948.17776 267.5
[M-H]- 908.20732 263.5
[M+Na-2H]- 930.18927 270.0
[M]+ 909.21405 267.5
[M]- 909.21515 267.5
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.