CID 49768019

2-[2-(benzyloxycarbonylamino)-6-(2-nitrophenoxy)purin-9-yl]acetic acid

Structural Information

Molecular Formula
C21H16N6O7
SMILES
C1=CC=C(C=C1)COC(=O)NC2=NC3=C(C(=N2)OC4=CC=CC=C4[N+](=O)[O-])N=CN3CC(=O)O
InChI
InChI=1S/C21H16N6O7/c28-16(29)10-26-12-22-17-18(26)23-20(25-21(30)33-11-13-6-2-1-3-7-13)24-19(17)34-15-9-5-4-8-14(15)27(31)32/h1-9,12H,10-11H2,(H,28,29)(H,23,24,25,30)
InChIKey
BXFPPZWTCLPTIQ-UHFFFAOYSA-N
Compound name
2-[6-(2-nitrophenoxy)-2-(phenylmethoxycarbonylamino)purin-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.10803 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11531 198.6
[M+Na]+ 487.09725 202.9
[M-H]- 463.10075 204.1
[M+NH4]+ 482.14185 200.8
[M+K]+ 503.07119 195.1
[M+H-H2O]+ 447.10529 190.5
[M+HCOO]- 509.10623 217.4
[M+CH3COO]- 523.12188 225.2
[M+Na-2H]- 485.08270 206.3
[M]+ 464.10748 201.0
[M]- 464.10858 201.0
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.