CID 74982281

3-isopropylbut-3-enoyl-coa

Structural Information

Molecular Formula
C28H46N7O17P3S
SMILES
CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C28H46N7O17P3S/c1-15(2)16(3)10-19(37)56-9-8-30-18(36)6-7-31-26(40)23(39)28(4,5)12-49-55(46,47)52-54(44,45)48-11-17-22(51-53(41,42)43)21(38)27(50-17)35-14-34-20-24(29)32-13-33-25(20)35/h13-15,17,21-23,27,38-39H,3,6-12H2,1-2,4-5H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)
InChIKey
WVYOQRLDVNRMEW-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-methylidenepentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

877.18835 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.19563 262.6
[M+Na]+ 900.17757 270.8
[M+NH4]+ 895.22217 267.2
[M+K]+ 916.15151 265.3
[M-H]- 876.18107 261.5
[M+Na-2H]- 898.16302 268.5
[M]+ 877.18780 265.6
[M]- 877.18890 265.6
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.