CID 132282397

Asc-c9-coa

Structural Information

Molecular Formula
C36H62N7O21P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=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/C36H62N7O21P3S/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/h18-24,28-30,34-35,44-45,48-49H,5-17H2,1-4H3,(H,38,46)(H,39,50)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/t20-,21+,22-,23-,24-,28-,29-,30+,34-,35-/m1/s1
InChIKey
RZJQHWLIHIAVBC-OUSLZRTPSA-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] (8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1053.2932 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.3005 297.4
[M+Na]+ 1076.2824 305.1
[M+NH4]+ 1071.3270 301.9
[M+K]+ 1092.2564 300.5
[M-H]- 1052.2859 296.8
[M+Na-2H]- 1074.2679 305.0
[M]+ 1053.2927 300.8
[M]- 1053.2937 300.8
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.