CID 57339185

[(1r)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-coa

Structural Information

Molecular Formula
C31H48N7O18P3S
SMILES
CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,19+,23+,24+,25-,29+/m0/s1
InChIKey
QRPFCCJPSQOMPY-WNZSEHGDSA-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] 2-[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

931.1989 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.206176 264.1
[M+Na]+ 954.188118 270.6
[M-H]- 930.191624 265.8
[M+NH4]+ 949.232723 266.2
[M+K]+ 970.162058 265.4
[M+H-H2O]+ 914.196160 248.5
[M+HCOO]- 976.197101 267.1
[M+CH3COO]- 990.212751 270.2
[M+Na-2H]- 952.173566 266.9
[M]+ 931.19835142 268.0
[M]- 931.19944858 268.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.