CID 479800

Tbusatb-dda

Structural Information

Molecular Formula
C28H46N5O7PS2
SMILES
CC(C)(C)C(=O)SCCCCOP(=O)(OCCCCSC(=O)C(C)(C)C)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C28H46N5O7PS2/c1-27(2,3)25(34)42-15-9-7-13-37-41(36,38-14-8-10-16-43-26(35)28(4,5)6)39-17-20-11-12-21(40-20)33-19-32-22-23(29)30-18-31-24(22)33/h18-21H,7-17H2,1-6H3,(H2,29,30,31)/t20-,21+/m0/s1
InChIKey
HWWIRTGDEWSULO-LEWJYISDSA-N
Compound name
S-[4-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[4-(2,2-dimethylpropanoylsulfanyl)butoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.2576 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.26488 252.8
[M+Na]+ 682.24682 252.5
[M-H]- 658.25032 253.2
[M+NH4]+ 677.29142 251.9
[M+K]+ 698.22076 252.1
[M+H-H2O]+ 642.25486 243.7
[M+HCOO]- 704.25580 258.4
[M+CH3COO]- 718.27145 264.7
[M+Na-2H]- 680.23227 249.5
[M]+ 659.25705 264.3
[M]- 659.25815 264.3
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.