CID 5481182

Whi-06

Structural Information

Molecular Formula
C21H27BrFN6O9P
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)F
InChI
InChI=1S/C21H27BrFN6O9P/c1-11(17(30)34-3)27-39(33,38-13-7-5-12(23)6-8-13)36-10-15-14(26-28-24)9-16(37-15)29-19(35-4)21(2,22)18(31)25-20(29)32/h5-8,11,14-16,19H,9-10H2,1-4H3,(H,27,33)(H,25,31,32)/t11-,14-,15+,16+,19?,21?,39?/m0/s1
InChIKey
IQASXJVAQJPUPU-ALFJRLJISA-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-fluorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

636.07446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.08174 227.9
[M+Na]+ 659.06368 230.3
[M-H]- 635.06718 235.7
[M+NH4]+ 654.10828 231.4
[M+K]+ 675.03762 218.7
[M+H-H2O]+ 619.07172 224.5
[M+HCOO]- 681.07266 246.3
[M+CH3COO]- 695.08831 258.3
[M+Na-2H]- 657.04913 231.2
[M]+ 636.07391 245.5
[M]- 636.07501 245.5
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.