CID 1585

2-(6-amino-2-anilino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol

Structural Information

Molecular Formula
C16H18N6O4
SMILES
C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
InChI
InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)
InChIKey
SCNILGOVBBRMBK-UHFFFAOYSA-N
Compound name
2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

68
References

607
Patents

358.13895 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14623 178.9
[M+Na]+ 381.12817 187.6
[M-H]- 357.13167 183.2
[M+NH4]+ 376.17277 186.9
[M+K]+ 397.10211 182.9
[M+H-H2O]+ 341.13621 169.8
[M+HCOO]- 403.13715 195.3
[M+CH3COO]- 417.15280 188.0
[M+Na-2H]- 379.11362 180.3
[M]+ 358.13840 178.6
[M]- 358.13950 178.6
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