CID 481511

O-(n-alpha-tert-butoxycarbonyl-l-tert-butoxytyrosinyl) o-(s-pivaloy-2-thioethyl)-3'-azido-2',3'-deoxythymidin-5'-yl phosphate

Structural Information

Molecular Formula
C35H51N6O12PS
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)NC(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C35H51N6O12PS/c1-21-19-41(31(45)38-28(21)42)27-18-24(39-40-36)26(50-27)20-49-54(47,48-15-16-55-30(44)33(2,3)4)53-23-13-11-22(12-14-23)17-25(29(43)51-34(5,6)7)37-32(46)52-35(8,9)10/h11-14,19,24-27H,15-18,20H2,1-10H3,(H,37,46)(H,38,42,45)/t24-,25+,26+,27+,54?/m0/s1
InChIKey
AKSZJHVGXHFNCX-JWWVPLGQSA-N
Compound name
tert-butyl (2R)-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]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.3023 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.30958 252.6
[M+Na]+ 833.29152 260.3
[M-H]- 809.29502 256.3
[M+NH4]+ 828.33612 257.5
[M+K]+ 849.26546 248.7
[M+H-H2O]+ 793.29956 237.8
[M+HCOO]- 855.30050 258.8
[M+CH3COO]- 869.31615 292.9
[M+Na-2H]- 831.27697 279.8
[M]+ 810.30175 286.5
[M]- 810.30285 286.5
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.