CID 135499546

Azt ddi 4-prcoo-bz phosphate

Structural Information

Molecular Formula
C31H36N9O11P
SMILES
CCCC(=O)OC1=CC=C(C=C1)COP(=O)(OC[C@H]2CC[C@H](O2)N3C=NC4=C3N=CNC4=O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-]
InChI
InChI=1S/C31H36N9O11P/c1-3-4-26(41)50-20-7-5-19(6-8-20)13-46-52(45,47-14-21-9-10-24(49-21)40-17-35-27-28(40)33-16-34-30(27)43)48-15-23-22(37-38-32)11-25(51-23)39-12-18(2)29(42)36-31(39)44/h5-8,12,16-17,21-25H,3-4,9-11,13-15H2,1-2H3,(H,33,34,43)(H,36,42,44)/t21-,22+,23-,24+,25-,52?/m1/s1
InChIKey
SCUWGRPGYUEBMT-KMJADUJYSA-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] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.2272 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.23448 234.4
[M+Na]+ 764.21642 240.3
[M-H]- 740.21992 230.4
[M+NH4]+ 759.26102 236.7
[M+K]+ 780.19036 237.3
[M+H-H2O]+ 724.22446 220.2
[M+HCOO]- 786.22540 238.3
[M+CH3COO]- 800.24105 278.2
[M+Na-2H]- 762.20187 240.5
[M]+ 741.22665 259.0
[M]- 741.22775 259.0
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.