CID 86290217

3-[(3as,4s,5r,7as)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-coa(4-)

Structural Information

Molecular Formula
C34H54N7O19P3S
SMILES
C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1
InChIKey
AKNIQSRWPADUMX-ODLRQIBISA-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] 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]propanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

989.2408 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.24808 278.2
[M+Na]+ 1012.2300 283.1
[M-H]- 988.23352 278.8
[M+NH4]+ 1007.2746 279.4
[M+K]+ 1028.2040 280.0
[M+H-H2O]+ 972.23806 262.2
[M+HCOO]- 1034.2390 280.1
[M+CH3COO]- 1048.2547 282.8
[M+Na-2H]- 1010.2155 280.8
[M]+ 989.24025 279.0
[M]- 989.24135 279.0
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.