CID 90657508

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

Structural Information

Molecular Formula
C34H52N7O20P3S
SMILES
C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)C(=O)CC(=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/C34H52N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-18,20,24,26-28,32,42,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/t17-,18+,20+,24-,26+,27+,28-,32+,34-/m0/s1
InChIKey
OGAHROYMEOBORV-XONGILKKSA-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]-3-oxopropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1003.2201 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.2274 276.3
[M+Na]+ 1026.2093 280.5
[M-H]- 1002.2128 277.8
[M+NH4]+ 1021.2539 277.5
[M+K]+ 1042.1833 277.3
[M+H-H2O]+ 986.21736 260.1
[M+HCOO]- 1048.2183 278.2
[M+CH3COO]- 1062.2340 280.9
[M+Na-2H]- 1024.1948 280.1
[M]+ 1003.2196 277.8
[M]- 1003.2206 277.8
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.