CID 481513

O-(l-tert-butoxytrosinyl) o-(s-pivaloy-2-thioethyl)-3'-azido-2',3'-deoxythymidin-5'-yl phosphate

Structural Information

Molecular Formula
C30H43N6O10PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=C(C=C3)C[C@H](C(=O)OC(C)(C)C)N)N=[N+]=[N-]
InChI
InChI=1S/C30H43N6O10PS/c1-18-16-36(28(40)33-25(18)37)24-15-22(34-35-32)23(44-24)17-43-47(41,42-12-13-48-27(39)29(2,3)4)46-20-10-8-19(9-11-20)14-21(31)26(38)45-30(5,6)7/h8-11,16,21-24H,12-15,17,31H2,1-7H3,(H,33,37,40)/t21-,22+,23-,24-,47?/m1/s1
InChIKey
DSSLIPVLWYAUOF-UYUUEREASA-N
Compound name
tert-butyl (2R)-2-amino-3-[4-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.2499 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.25718 243.9
[M+Na]+ 733.23912 251.8
[M-H]- 709.24262 256.6
[M+NH4]+ 728.28372 258.7
[M+K]+ 749.21306 242.3
[M+H-H2O]+ 693.24716 229.5
[M+HCOO]- 755.24810 268.6
[M+CH3COO]- 769.26375 277.4
[M+Na-2H]- 731.22457 269.4
[M]+ 710.24935 277.3
[M]- 710.25045 277.3
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.