CID 507724

1-[[2-amino-9-[(2r,4r)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C13H16N6O5
SMILES
C1CC1(C(=O)O)NC2=C3C(=NC(=N2)N)N(C=N3)[C@H]4CO[C@H](O4)CO
InChI
InChI=1S/C13H16N6O5/c14-12-16-9(18-13(1-2-13)11(21)22)8-10(17-12)19(5-15-8)6-4-23-7(3-20)24-6/h5-7,20H,1-4H2,(H,21,22)(H3,14,16,17,18)/t6-,7-/m1/s1
InChIKey
DOYKUKZEBYJTGY-RNFRBKRXSA-N
Compound name
1-[[2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-yl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.11823 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12551 175.3
[M+Na]+ 359.10745 185.6
[M-H]- 335.11095 181.2
[M+NH4]+ 354.15205 180.7
[M+K]+ 375.08139 182.1
[M+H-H2O]+ 319.11549 168.5
[M+HCOO]- 381.11643 190.9
[M+CH3COO]- 395.13208 184.8
[M+Na-2H]- 357.09290 178.1
[M]+ 336.11768 179.7
[M]- 336.11878 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.