CID 472010

Tyrosinyl phosphotriester of azt

Structural Information

Molecular Formula
C26H35N6O10PS
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)O)N)N=[N+]=[N-]
InChI
InChI=1S/C26H35N6O10PS/c1-15-13-32(25(37)29-22(15)33)21-12-19(30-31-28)20(41-21)14-40-43(38,39-9-10-44-24(36)26(2,3)4)42-17-7-5-16(6-8-17)11-18(27)23(34)35/h5-8,13,18-21H,9-12,14,27H2,1-4H3,(H,34,35)(H,29,33,37)/t18-,19+,20-,21-,43?/m1/s1
InChIKey
QOGKSQCJGWAVMF-GDYAKUIQSA-N
Compound name
(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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

654.1873 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.19458 236.3
[M+Na]+ 677.17652 243.2
[M-H]- 653.18002 237.4
[M+NH4]+ 672.22112 245.3
[M+K]+ 693.15046 236.0
[M+H-H2O]+ 637.18456 232.7
[M+HCOO]- 699.18550 257.9
[M+CH3COO]- 713.20115 265.6
[M+Na-2H]- 675.16197 261.2
[M]+ 654.18675 269.0
[M]- 654.18785 269.0
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.