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 309.0
[M+Na]+ 1150.2617 313.1
[M-H]- 1126.2652 313.7
[M+NH4]+ 1145.3063 311.3
[M+K]+ 1166.2357 309.8
[M+H-H2O]+ 1110.2698 294.5
[M+HCOO]- 1172.2707 311.1
[M+CH3COO]- 1186.2864 313.0
[M+Na-2H]- 1148.2472 316.7
[M]+ 1127.2720 316.6
[M]- 1127.2730 316.6
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.