CID 135459826

2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]ethyl 2-amino-3-phenyl-propanoate

Structural Information

Molecular Formula
C17H20N6O4
SMILES
C1=CC=C(C=C1)CC(C(=O)OCCOCN2C=NC3=C2N=C(NC3=O)N)N
InChI
InChI=1S/C17H20N6O4/c18-12(8-11-4-2-1-3-5-11)16(25)27-7-6-26-10-23-9-20-13-14(23)21-17(19)22-15(13)24/h1-5,9,12H,6-8,10,18H2,(H3,19,21,22,24)
InChIKey
RXQQWJGSMMOFRU-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1546 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16188 183.3
[M+Na]+ 395.14382 190.4
[M-H]- 371.14732 184.5
[M+NH4]+ 390.18842 190.7
[M+K]+ 411.11776 185.6
[M+H-H2O]+ 355.15186 172.7
[M+HCOO]- 417.15280 201.7
[M+CH3COO]- 431.16845 217.8
[M+Na-2H]- 393.12927 186.3
[M]+ 372.15405 185.4
[M]- 372.15515 185.4
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.