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]+ 948.20113 270.3
[M+Na]+ 970.18307 275.0
[M-H]- 946.18657 271.3
[M+NH4]+ 965.22767 271.7
[M+K]+ 986.15701 268.1
[M+H-H2O]+ 930.19111 256.6
[M+HCOO]- 992.19205 272.7
[M+CH3COO]- 1006.2077 275.6
[M+Na-2H]- 968.16852 277.5
[M]+ 947.19330 273.8
[M]- 947.19440 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.