CID 392373

Nsc692657

Structural Information

Molecular Formula
C14H13N5O3
SMILES
COC1=CC=C(C=C1)N2C=NC3=C(N=CN=C32)NCC(=O)O
InChI
InChI=1S/C14H13N5O3/c1-22-10-4-2-9(3-5-10)19-8-18-12-13(15-6-11(20)21)16-7-17-14(12)19/h2-5,7-8H,6H2,1H3,(H,20,21)(H,15,16,17)
InChIKey
XWDZDKGXAJCPEQ-UHFFFAOYSA-N
Compound name
2-[[9-(4-methoxyphenyl)purin-6-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.10184 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10912 165.6
[M+Na]+ 322.09106 175.5
[M-H]- 298.09456 168.0
[M+NH4]+ 317.13566 177.1
[M+K]+ 338.06500 170.8
[M+H-H2O]+ 282.09910 155.6
[M+HCOO]- 344.10004 185.9
[M+CH3COO]- 358.11569 176.5
[M+Na-2H]- 320.07651 172.1
[M]+ 299.10129 169.2
[M]- 299.10239 169.2
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.