CID 71448908

Opc8-coa

Structural Information

Molecular Formula
C39H64N7O18P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=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/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1
InChIKey
JZIQDJLBFKTBAK-LLHOYASASA-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] 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

1043.3241 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.3314 295.9
[M+Na]+ 1066.3133 301.0
[M-H]- 1042.3168 296.6
[M+NH4]+ 1061.3579 297.0
[M+K]+ 1082.2873 296.7
[M+H-H2O]+ 1026.3214 278.8
[M+HCOO]- 1088.3223 297.3
[M+CH3COO]- 1102.3380 299.6
[M+Na-2H]- 1064.2988 297.8
[M]+ 1043.3236 297.4
[M]- 1043.3246 297.4
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

patents stripe