CID 155818820

Chebi:167867

Structural Information

Molecular Formula
C41H58N7O22P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=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/C41H58N7O22P3S/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/h7,18-19,22,26,31,33-34,38,51-53H,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?,26-,31-,33-,34+,38-/m1/s1
InChIKey
WUXXARPEBCEAPX-YJWBSMDXSA-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)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyl-3-oxooct-6-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1125.2568 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.2641 305.7
[M+Na]+ 1148.2460 309.9
[M-H]- 1124.2495 310.6
[M+NH4]+ 1143.2906 308.1
[M+K]+ 1164.2200 306.1
[M+H-H2O]+ 1108.2541 291.4
[M+HCOO]- 1170.2550 308.0
[M+CH3COO]- 1184.2707 309.9
[M+Na-2H]- 1146.2315 313.4
[M]+ 1125.2563 313.8
[M]- 1125.2573 313.8
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.