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

literature stripe

Patent stripe

patents stripe