CID 11737492

5-methylenearisteromycin

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C=C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI
InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)/t6-,8+,9+,10-/m0/s1
InChIKey
REGXGANNNMTWAW-ZQNVIIHSSA-N
Compound name
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methylidenecyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

277.1175 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 163.3
[M+Na]+ 300.10672 173.9
[M-H]- 276.11022 163.6
[M+NH4]+ 295.15132 176.8
[M+K]+ 316.08066 168.4
[M+H-H2O]+ 260.11476 155.8
[M+HCOO]- 322.11570 179.6
[M+CH3COO]- 336.13135 173.7
[M+Na-2H]- 298.09217 162.8
[M]+ 277.11695 161.8
[M]- 277.11805 161.8
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