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

literature stripe

Patent stripe

patents stripe