CID 468290

Schembl9219201

Structural Information

Molecular Formula

C₁₄H₁₉N₅O₂

SMILES

CCCOC1=NC(=NC2=C1N=CN2[C@@H]3C[C@@H](C=C3)CO)N

InChI

InChI=1S/C14H19N5O2/c1-2-5-21-13-11-12(17-14(15)18-13)19(8-16-11)10-4-3-9(6-10)7-20/h3-4,8-10,20H,2,5-7H2,1H3,(H2,15,17,18)/t9-,10+/m1/s1

InChIKey

WJFMCFHUTPSPPX-ZJUUUORDSA-N

Compound name

[(1S,4R)-4-(2-amino-6-propoxypurin-9-yl)cyclopent-2-en-1-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 289.15387 Da
Monoisotopic Mass: 1.2
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]+	290.161146	165.9
[M+Na]+	312.143088	175.7
[M-H]-	288.146594	168.0
[M+NH4]+	307.187693	180.0
[M+K]+	328.117028	171.0
[M+H-H2O]+	272.151130	156.8
[M+HCOO]-	334.152071	185.7
[M+CH3COO]-	348.167721	176.9
[M+Na-2H]-	310.128536	167.7
[M]+	289.15332142	168.5
[M]-	289.15441858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe