CID 473606

Methyl 2-[[[(2s,5r)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C20H24BrN6O6P
SMILES
CC(C(=O)OC)NP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC4=CC(=CC=C4)Br
InChI
InChI=1S/C20H24BrN6O6P/c1-12(20(28)30-2)26-34(29,33-14-5-3-4-13(21)8-14)31-9-15-6-7-16(32-15)27-11-25-17-18(22)23-10-24-19(17)27/h3-5,8,10-12,15-16H,6-7,9H2,1-2H3,(H,26,29)(H2,22,23,24)/t12?,15-,16+,34?/m0/s1
InChIKey
SYZGVFWEOUDKTI-QZYMNHRSSA-N
Compound name
methyl 2-[[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-bromophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.0678 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.07508 218.0
[M+Na]+ 577.05702 223.8
[M-H]- 553.06052 225.7
[M+NH4]+ 572.10162 223.3
[M+K]+ 593.03096 216.5
[M+H-H2O]+ 537.06506 211.7
[M+HCOO]- 599.06600 236.2
[M+CH3COO]- 613.08165 244.8
[M+Na-2H]- 575.04247 216.7
[M]+ 554.06725 239.8
[M]- 554.06835 239.8
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.