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

literature stripe

Patent stripe

patents stripe