CID 16061367

2,4,4-trimethylpent-2-enoyl-coa

Structural Information

Molecular Formula
C29H48N7O17P3S
SMILES
C/C(=C\C(C)(C)C)/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/C29H48N7O17P3S/c1-16(11-28(2,3)4)27(41)57-10-9-31-18(37)7-8-32-25(40)22(39)29(5,6)13-50-56(47,48)53-55(45,46)49-12-17-21(52-54(42,43)44)20(38)26(51-17)36-15-35-19-23(30)33-14-34-24(19)36/h11,14-15,17,20-22,26,38-39H,7-10,12-13H2,1-6H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b16-11+/t17-,20-,21-,22+,26-/m1/s1
InChIKey
PKZUJSUVRZTEEH-VSPGSNOSSA-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] (E)-2,4,4-trimethylpent-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

891.20404 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.21132 261.2
[M+Na]+ 914.19326 269.3
[M+NH4]+ 909.23786 265.6
[M+K]+ 930.16720 264.1
[M-H]- 890.19676 260.0
[M+Na-2H]- 912.17871 266.1
[M]+ 891.20349 264.0
[M]- 891.20459 264.0
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.