CID 135433622

Oxetanocin g

Structural Information

Molecular Formula
C10H13N5O4
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@H](O3)CO)CO)N=C(NC2=O)N
InChI
InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-4(1-16)5(2-17)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,9-/m1/s1
InChIKey
BCSLVBZWCFTDPK-UDJQAZALSA-N
Compound name
2-amino-9-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

570
Patents

267.09674 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10402 160.1
[M+Na]+ 290.08596 168.8
[M-H]- 266.08946 159.9
[M+NH4]+ 285.13056 164.2
[M+K]+ 306.05990 168.3
[M+H-H2O]+ 250.09400 146.1
[M+HCOO]- 312.09494 174.6
[M+CH3COO]- 326.11059 195.7
[M+Na-2H]- 288.07141 162.8
[M]+ 267.09619 169.0
[M]- 267.09729 169.0
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.