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 268.8
[M-H]- 908.20732 265.4
[M+NH4]+ 927.24842 265.6
[M+K]+ 948.17776 261.8
[M+H-H2O]+ 892.21186 247.6
[M+HCOO]- 954.21280 266.6
[M+CH3COO]- 968.22845 269.6
[M+Na-2H]- 930.18927 270.4
[M]+ 909.21405 268.9
[M]- 909.21515 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.