CID 5481181

Methyl (2s)-2-[[[(2s,3s,5r)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-hexahydropyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C22H30BrN6O10P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C(C(C(=O)NC2=O)(C)Br)OC)N=[N+]=[N-])OC3=CC=C(C=C3)OC
InChI
InChI=1S/C22H30BrN6O10P/c1-12(18(30)35-4)27-40(33,39-14-8-6-13(34-3)7-9-14)37-11-16-15(26-28-24)10-17(38-16)29-20(36-5)22(2,23)19(31)25-21(29)32/h6-9,12,15-17,20H,10-11H2,1-5H3,(H,27,33)(H,25,31,32)/t12-,15-,16+,17+,20?,22?,40?/m0/s1
InChIKey
GQIXCPWFKNTUMJ-VKMQFLMZSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

648.0944 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.10168 228.6
[M+Na]+ 671.08362 229.9
[M-H]- 647.08712 237.4
[M+NH4]+ 666.12822 231.5
[M+K]+ 687.05756 219.6
[M+H-H2O]+ 631.09166 225.8
[M+HCOO]- 693.09260 247.7
[M+CH3COO]- 707.10825 260.8
[M+Na-2H]- 669.06907 232.9
[M]+ 648.09385 248.5
[M]- 648.09495 248.5
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.