CID 57339232

[(2r)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1h-pyran-2-yl]acetyl-coa

Structural Information

Molecular Formula
C31H48N7O19P3S
SMILES
CC1=CC(=O)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/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,18-,23-,24-,25+,29-/m1/s1
InChIKey
QVDBPCIECHFDHZ-GBKDGTAPSA-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-[(2R)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

947.19385 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.201126 270.3
[M+Na]+ 970.183068 275.0
[M-H]- 946.186574 271.3
[M+NH4]+ 965.227673 271.7
[M+K]+ 986.157008 268.1
[M+H-H2O]+ 930.191110 256.6
[M+HCOO]- 992.192051 272.7
[M+CH3COO]- 1006.207701 275.6
[M+Na-2H]- 968.168516 277.5
[M]+ 947.19330142 273.8
[M]- 947.19439858 273.8
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.