CID 451748

Tfac-tyrosyl-azt

Structural Information

Molecular Formula
C19H22N6O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@H](CC3=CC=C(C=C3)O)N)N=[N+]=[N-]
InChI
InChI=1S/C19H22N6O6/c1-10-8-25(19(29)22-17(10)27)16-7-14(23-24-21)15(31-16)9-30-18(28)13(20)6-11-2-4-12(26)5-3-11/h2-5,8,13-16,26H,6-7,9,20H2,1H3,(H,22,27,29)/t13-,14-,15+,16+/m0/s1
InChIKey
LHYWOANRBUCIPU-CAOSSQGBSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.1601 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16738 198.8
[M+Na]+ 453.14932 202.5
[M-H]- 429.15282 206.8
[M+NH4]+ 448.19392 203.7
[M+K]+ 469.12326 194.9
[M+H-H2O]+ 413.15736 192.3
[M+HCOO]- 475.15830 220.4
[M+CH3COO]- 489.17395 227.7
[M+Na-2H]- 451.13477 201.4
[M]+ 430.15955 195.9
[M]- 430.16065 195.9
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.