CID 155818818

Chebi:167866

Structural Information

Molecular Formula
C41H60N7O22P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC[C@H](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)O
InChI
InChI=1S/C41H60N7O22P3S/c1-20(7-9-23-30(51)28-24(15-65-39(28)55)21(2)32(23)64-6)8-10-25(49)22(3)40(56)74-14-13-43-27(50)11-12-44-37(54)34(53)41(4,5)17-67-73(62,63)70-72(60,61)66-16-26-33(69-71(57,58)59)31(52)38(68-26)48-19-47-29-35(42)45-18-46-36(29)48/h7,18-19,22,25-26,31,33-34,38,49,51-53H,8-17H2,1-6H3,(H,43,50)(H,44,54)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/b20-7+/t22?,25-,26-,31-,33-,34+,38-/m1/s1
InChIKey
LPOJLZMDWMNADL-CDWCRHLESA-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,3R)-3-hydroxy-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1127.2725 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1128.2798 309.1
[M+Na]+ 1150.2617 318.4
[M+NH4]+ 1145.3063 315.0
[M+K]+ 1166.2357 313.4
[M-H]- 1126.2652 310.6
[M+Na-2H]- 1148.2472 316.4
[M]+ 1127.2720 314.0
[M]- 1127.2730 314.0
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.