CID 473604

Methyl 2-[[[(2s,5r)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C20H22BrN6O6P
SMILES
CC(C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC4=CC=C(C=C4)Br
InChI
InChI=1S/C20H22BrN6O6P/c1-12(20(28)30-2)26-34(29,33-14-5-3-13(21)4-6-14)31-9-15-7-8-16(32-15)27-11-25-17-18(22)23-10-24-19(17)27/h3-8,10-12,15-16H,9H2,1-2H3,(H,26,29)(H2,22,23,24)/t12?,15-,16+,34?/m0/s1
InChIKey
GIYDIZHRJJOHLB-QZYMNHRSSA-N
Compound name
methyl 2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.0522 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.05948 217.3
[M+Na]+ 575.04142 223.9
[M-H]- 551.04492 225.5
[M+NH4]+ 570.08602 222.7
[M+K]+ 591.01536 216.6
[M+H-H2O]+ 535.04946 211.0
[M+HCOO]- 597.05040 236.7
[M+CH3COO]- 611.06605 244.4
[M+Na-2H]- 573.02687 216.8
[M]+ 552.05165 240.3
[M]- 552.05275 240.3
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.