CID 498276

Nsc619027

Structural Information

Molecular Formula
C35H61BrN7O17P3S
SMILES
CCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)Br
InChI
InChI=1S/C35H61BrN7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(36)34(48)64-18-17-38-25(44)15-16-39-32(47)29(46)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-28(59-61(49,50)51)27(45)33(58-24)43-22-42-26-30(37)40-21-41-31(26)43/h21-24,27-29,33,45-46H,4-20H2,1-3H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t23?,24-,27-,28-,29?,33-/m1/s1
InChIKey
AMNNZUZFRJUVKA-RQGWUPCNSA-N
Compound name
S-[2-[3-[[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] 2-bromotetradecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.2241 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.2314 294.9
[M+Na]+ 1078.2133 299.0
[M-H]- 1054.2168 294.6
[M+NH4]+ 1073.2579 295.5
[M+K]+ 1094.1873 291.7
[M+H-H2O]+ 1038.2214 278.6
[M+HCOO]- 1100.2223 295.9
[M+CH3COO]- 1114.2380 298.1
[M+Na-2H]- 1076.1988 299.1
[M]+ 1055.2236 297.4
[M]- 1055.2246 297.4
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.