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 298.4
[M+Na]+ 1074.2668 300.8
[M-H]- 1050.2703 299.4
[M+NH4]+ 1069.3114 299.0
[M+K]+ 1090.2408 296.2
[M+H-H2O]+ 1034.2749 283.8
[M+HCOO]- 1096.2758 299.2
[M+CH3COO]- 1110.2915 301.5
[M+Na-2H]- 1072.2523 306.4
[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.