CID 470654

Whi-08

Structural Information

Molecular Formula
C20H24BrN6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)Br)N=[N+]=[N-]
InChI
InChI=1S/C20H24BrN6O8P/c1-11-9-27(20(30)23-18(11)28)17-8-15(24-26-22)16(34-17)10-33-36(31,25-12(2)19(29)32-3)35-14-6-4-13(21)5-7-14/h4-7,9,12,15-17H,8,10H2,1-3H3,(H,25,31)(H,23,28,30)/t12-,15-,16+,17+,36?/m0/s1
InChIKey
CZBHANBNVRCPMC-CXRKLNNMSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

586.0577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.06498 222.9
[M+Na]+ 609.04692 226.7
[M-H]- 585.05042 233.0
[M+NH4]+ 604.09152 226.5
[M+K]+ 625.02086 214.0
[M+H-H2O]+ 569.05496 218.5
[M+HCOO]- 631.05590 246.3
[M+CH3COO]- 645.07155 249.3
[M+Na-2H]- 607.03237 226.8
[M]+ 586.05715 242.5
[M]- 586.05825 242.5
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

No patent data available for this compound.