CID 135499545

Azt ddi 4-aco-bz phosphate

Structural Information

Molecular Formula
C29H32N9O11P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC[C@H]3CC[C@H](O3)N4C=NC5=C4N=CNC5=O)OCC6=CC=C(C=C6)OC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C29H32N9O11P/c1-16-10-37(29(42)34-27(16)40)24-9-21(35-36-30)22(49-24)13-46-50(43,44-11-18-3-5-19(6-4-18)47-17(2)39)45-12-20-7-8-23(48-20)38-15-33-25-26(38)31-14-32-28(25)41/h3-6,10,14-15,20-24H,7-9,11-13H2,1-2H3,(H,31,32,41)(H,34,40,42)/t20-,21+,22-,23+,24-,50?/m1/s1
InChIKey
AZNCOVUEFZSDLS-RCTXJBKQSA-N
Compound name
[4-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.19586 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.20314 228.7
[M+Na]+ 736.18508 234.6
[M-H]- 712.18858 224.8
[M+NH4]+ 731.22968 231.1
[M+K]+ 752.15902 231.9
[M+H-H2O]+ 696.19312 214.7
[M+HCOO]- 758.19406 232.7
[M+CH3COO]- 772.20971 273.1
[M+Na-2H]- 734.17053 234.7
[M]+ 713.19531 253.3
[M]- 713.19641 253.3
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.