CID 132282371

Asc-deltac9-coa

Structural Information

Molecular Formula
C36H60N7O21P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=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)O)O
InChI
InChI=1S/C36H60N7O21P3S/c1-20(60-35-23(45)15-22(44)21(2)61-35)9-7-5-6-8-10-26(47)68-14-13-38-25(46)11-12-39-33(50)30(49)36(3,4)17-59-67(56,57)64-66(54,55)58-16-24-29(63-65(51,52)53)28(48)34(62-24)43-19-42-27-31(37)40-18-41-32(27)43/h8,10,18-24,28-30,34-35,44-45,48-49H,5-7,9,11-17H2,1-4H3,(H,38,46)(H,39,50)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b10-8+/t20-,21+,22-,23-,24-,28-,29-,30+,34-,35-/m1/s1
InChIKey
LJNHJSMQBSSAJU-RSGXBDOCSA-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,8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1051.2776 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.2849 295.3
[M+Na]+ 1074.2668 303.1
[M+NH4]+ 1069.3114 299.9
[M+K]+ 1090.2408 298.5
[M-H]- 1050.2703 294.8
[M+Na-2H]- 1072.2523 303.3
[M]+ 1051.2771 298.7
[M]- 1051.2781 298.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.