CID 5318134

Deoxyeritadenine

Structural Information

Molecular Formula
C9H11N5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)CCC(C(=O)O)O)N
InChI
InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)
InChIKey
NWPWVFAEENVVJM-UHFFFAOYSA-N
Compound name
4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

237.08618 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.093456 150.0
[M+Na]+ 260.075398 159.3
[M-H]- 236.078904 147.3
[M+NH4]+ 255.120003 163.3
[M+K]+ 276.049338 156.0
[M+H-H2O]+ 220.083440 141.8
[M+HCOO]- 282.084381 167.6
[M+CH3COO]- 296.100031 188.8
[M+Na-2H]- 258.060846 154.7
[M]+ 237.08563142 150.7
[M]- 237.08672858 150.7
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