CID 53481003

S-(4,8-dimethylnonanoate

Structural Information

Molecular Formula
C32H56N7O17P3S
SMILES
CC(C)CCCC(C)CCC(=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
InChI
InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27?,31-/m1/s1
InChIKey
YGNKJFPEXQCWDB-DPSOZLMZSA-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] 4,8-dimethylnonanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5
Patents

935.2666 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.27388 275.5
[M+Na]+ 958.25582 279.9
[M-H]- 934.25932 276.1
[M+NH4]+ 953.30042 276.7
[M+K]+ 974.22976 272.7
[M+H-H2O]+ 918.26386 258.5
[M+HCOO]- 980.26480 277.4
[M+CH3COO]- 994.28045 280.2
[M+Na-2H]- 956.24127 281.2
[M]+ 935.26605 281.4
[M]- 935.26715 281.4
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.