CID 439337

Schembl27830848

Structural Information

Molecular Formula
C26H44N7O17P3S
SMILES
CCCCC(=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/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1
InChIKey
RXUATCUKICAIOA-TVCSPYKZSA-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] pentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

450
Patents

851.1727 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.179976 259.9
[M+Na]+ 874.161918 264.5
[M-H]- 850.165424 258.8
[M+NH4]+ 869.206523 260.6
[M+K]+ 890.135858 258.5
[M+H-H2O]+ 834.169960 243.8
[M+HCOO]- 896.170901 261.8
[M+CH3COO]- 910.186551 265.0
[M+Na-2H]- 872.147366 262.3
[M]+ 851.17215142 261.8
[M]- 851.17324858 261.8
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.