CID 476462

Mexwdfouvfaesd-djldldebsa-n

Structural Information

Molecular Formula
C13H17N9O2
SMILES
C1CN(C1)C2=NC(=NC3=C2N=CN3[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-])N
InChI
InChI=1S/C13H17N9O2/c14-13-17-11(21-2-1-3-21)10-12(18-13)22(6-16-10)9-4-7(19-20-15)8(5-23)24-9/h6-9,23H,1-5H2,(H2,14,17,18)/t7-,8+,9+/m0/s1
InChIKey
MEXWDFOUVFAESD-DJLDLDEBSA-N
Compound name
[(2S,3S,5R)-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-3-azidooxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

331.1505 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15778 169.3
[M+Na]+ 354.13972 173.7
[M-H]- 330.14322 175.6
[M+NH4]+ 349.18432 171.9
[M+K]+ 370.11366 169.7
[M+H-H2O]+ 314.14776 156.1
[M+HCOO]- 376.14870 189.6
[M+CH3COO]- 390.16435 213.9
[M+Na-2H]- 352.12517 175.4
[M]+ 331.14995 173.9
[M]- 331.15105 173.9
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