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]+ 892.211316 261.6
[M+Na]+ 914.193258 266.7
[M-H]- 890.196764 262.1
[M+NH4]+ 909.237863 262.9
[M+K]+ 930.167198 259.2
[M+H-H2O]+ 874.201300 245.0
[M+HCOO]- 936.202241 264.0
[M+CH3COO]- 950.217891 267.1
[M+Na-2H]- 912.178706 266.2
[M]+ 891.20349142 265.8
[M]- 891.20458858 265.8
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.