CID 135515409

194159-18-7

Structural Information

Molecular Formula

C₁₂H₁₇N₅O₅

SMILES

CCC(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C12H17N5O5/c1-2-8(19)21-4-7(3-18)22-6-17-5-14-9-10(17)15-12(13)16-11(9)20/h5,7,18H,2-4,6H2,1H3,(H3,13,15,16,20)

InChIKey

WWWAJZGPKYMTAM-UHFFFAOYSA-N

Compound name

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 311.12296 Da
Monoisotopic Mass: -1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.130236	167.8
[M+Na]+	334.112178	176.3
[M-H]-	310.115684	165.0
[M+NH4]+	329.156783	178.1
[M+K]+	350.086118	173.2
[M+H-H2O]+	294.120220	159.1
[M+HCOO]-	356.121161	184.8
[M+CH3COO]-	370.136811	202.1
[M+Na-2H]-	332.097626	170.5
[M]+	311.12241142	171.8
[M]-	311.12350858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe