CID 90658705

(2e)-3-[(3as,4s,5r,7as)-5-hydroxy-7a-methyl-1-oxo-octahydro-1h-inden-4-yl]prop-2-enoyl-coa

Structural Information

Molecular Formula
C34H52N7O19P3S
SMILES
C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)/C=C/C(=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/C34H52N7O19P3S/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/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1
InChIKey
MHYJAWUBQZNCMM-OQKZBKOQSA-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] (E)-3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

987.22516 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.23244 276.0
[M+Na]+ 1010.2144 280.8
[M-H]- 986.21788 276.6
[M+NH4]+ 1005.2590 277.2
[M+K]+ 1026.1883 277.7
[M+H-H2O]+ 970.22242 259.9
[M+HCOO]- 1032.2234 277.9
[M+CH3COO]- 1046.2390 280.6
[M+Na-2H]- 1008.1998 278.5
[M]+ 987.22461 276.7
[M]- 987.22571 276.7
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.