CID 134817142

Schembl26116008

Structural Information

Molecular Formula

C₁₂H₁₈N₆O₃

SMILES

CC[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)N)N)O)CO

InChI

InChI=1S/C12H18N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h5-7,19-20H,2-4H2,1H3,(H4,13,14,16,17)/t6-,7+,12+/m0/s1

InChIKey

PISJLYJYHHTLQQ-QRPMWFLTSA-N

Compound name

(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-2-(hydroxymethyl)oxolan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 294.14404 Da
Monoisotopic Mass: 0.2
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]+	295.151316	164.6
[M+Na]+	317.133258	174.9
[M-H]-	293.136764	166.3
[M+NH4]+	312.177863	178.2
[M+K]+	333.107198	171.4
[M+H-H2O]+	277.141300	157.0
[M+HCOO]-	339.142241	181.9
[M+CH3COO]-	353.157891	175.3
[M+Na-2H]-	315.118706	167.0
[M]+	294.14349142	164.7
[M]-	294.14458858	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe