CID 460987

Bis-azt 4-aco-bz phosphate

Structural Information

Molecular Formula
C29H33N10O12P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC[C@@H]3C[C@H]([C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])OCC5=CC=C(C=C5)OC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C29H33N10O12P/c1-15-10-38(28(43)32-25(15)41)24-9-21(34-36-30)23(51-24)14-48-52(45,46-12-18-4-6-19(7-5-18)49-17(3)40)47-13-20-8-22(35-37-31)27(50-20)39-11-16(2)26(42)33-29(39)44/h4-7,10-11,20-24,27H,8-9,12-14H2,1-3H3,(H,32,41,43)(H,33,42,44)/t20-,21-,22+,23+,24+,27+,52?/m0/s1
InChIKey
GMDUCQHZNFLBCH-BVWVWAIUSA-N
Compound name
[4-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S,4R,5R)-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.2017 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.20898 244.8
[M+Na]+ 767.19092 249.4
[M-H]- 743.19442 245.0
[M+NH4]+ 762.23552 249.0
[M+K]+ 783.16486 247.8
[M+H-H2O]+ 727.19896 233.7
[M+HCOO]- 789.19990 250.3
[M+CH3COO]- 803.21555 281.1
[M+Na-2H]- 765.17637 273.1
[M]+ 744.20115 283.9
[M]- 744.20225 283.9
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.