CID 479801

Tbusatb-azt

Structural Information

Molecular Formula
C28H46N5O9PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCCCSC(=O)C(C)(C)C)OCCCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C28H46N5O9PS2/c1-19-17-33(26(37)30-23(19)34)22-16-20(31-32-29)21(42-22)18-41-43(38,39-12-8-10-14-44-24(35)27(2,3)4)40-13-9-11-15-45-25(36)28(5,6)7/h17,20-22H,8-16,18H2,1-7H3,(H,30,34,37)/t20-,21+,22+/m0/s1
InChIKey
JUSDYRJWBHDXJD-BHDDXSALSA-N
Compound name
S-[4-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-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

691.24744 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.25472 258.2
[M+Na]+ 714.23666 269.7
[M-H]- 690.24016 263.8
[M+NH4]+ 709.28126 271.7
[M+K]+ 730.21060 264.2
[M+H-H2O]+ 674.24470 244.1
[M+HCOO]- 736.24564 282.2
[M+CH3COO]- 750.26129 269.2
[M+Na-2H]- 712.22211 243.4
[M]+ 691.24689 257.8
[M]- 691.24799 257.8
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.