CID 72214

Oxetanocin a

Structural Information

Molecular Formula
C10H13N5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)CO)CO)N
InChI
InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1
InChIKey
LMJVXGOFWKVXAW-OXOINMOOSA-N
Compound name
[(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxetan-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

44
References

444
Patents

251.10184 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10912 155.0
[M+Na]+ 274.09106 163.6
[M-H]- 250.09456 155.8
[M+NH4]+ 269.13566 160.4
[M+K]+ 290.06500 163.7
[M+H-H2O]+ 234.09910 140.8
[M+HCOO]- 296.10004 170.9
[M+CH3COO]- 310.11569 194.7
[M+Na-2H]- 272.07651 159.1
[M]+ 251.10129 164.7
[M]- 251.10239 164.8
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