CID 135499547

Azt ddi 4-t-bucoo-bz phosphate

Structural Information

Molecular Formula
C32H38N9O11P
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(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C32H38N9O11P/c1-18-12-40(31(45)37-28(18)42)25-11-22(38-39-33)23(52-25)15-49-53(46,47-13-19-5-7-20(8-6-19)51-30(44)32(2,3)4)48-14-21-9-10-24(50-21)41-17-36-26-27(41)34-16-35-29(26)43/h5-8,12,16-17,21-25H,9-11,13-15H2,1-4H3,(H,34,35,43)(H,37,42,45)/t21-,22+,23-,24+,25-,53?/m1/s1
InChIKey
VOMPXJXBZHBHDV-XUGRZTTMSA-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] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.24286 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.25014 236.3
[M+Na]+ 778.23208 243.0
[M-H]- 754.23558 233.0
[M+NH4]+ 773.27668 238.9
[M+K]+ 794.20602 238.8
[M+H-H2O]+ 738.24012 221.8
[M+HCOO]- 800.24106 240.4
[M+CH3COO]- 814.25671 280.4
[M+Na-2H]- 776.21753 242.5
[M]+ 755.24231 261.5
[M]- 755.24341 261.5
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.