CID 324

Dtxsid40869638

Structural Information

Molecular Formula
C30H42N7O18P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)
InChIKey
DMZOKBALNZWDKI-UHFFFAOYSA-N
Compound name
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(4-hydroxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

86
References

1895
Patents

913.152 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.15928 269.9
[M+Na]+ 936.14122 275.6
[M-H]- 912.14472 270.4
[M+NH4]+ 931.18582 271.4
[M+K]+ 952.11516 269.0
[M+H-H2O]+ 896.14926 252.9
[M+HCOO]- 958.15020 272.3
[M+CH3COO]- 972.16585 275.2
[M+Na-2H]- 934.12667 273.4
[M]+ 913.15145 275.5
[M]- 913.15255 275.5
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.