CID 6444117

79315-17-6

Structural Information

Molecular Formula
C31H50N7O17P3S
SMILES
CCCCC/C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](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
InChI
InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
FASAKYLWSRDQOH-IMVFQKDNSA-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] (2E,4Z)-deca-2,4-dienethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

1
Patents

917.21967 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.226946 272.0
[M+Na]+ 940.208888 276.5
[M-H]- 916.212394 271.1
[M+NH4]+ 935.253493 272.7
[M+K]+ 956.182828 269.8
[M+H-H2O]+ 900.216930 255.4
[M+HCOO]- 962.217871 273.5
[M+CH3COO]- 976.233521 276.5
[M+Na-2H]- 938.194336 274.8
[M]+ 917.21912142 273.8
[M]- 917.22021858 273.8
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.