CID 118753270

5-hydroxymethyl-biib021

Structural Information

Molecular Formula
C14H15ClN6O2
SMILES
CC1=C(C(=CN=C1CN2C=NC3=C2N=C(N=C3Cl)N)CO)OC
InChI
InChI=1S/C14H15ClN6O2/c1-7-9(17-3-8(5-22)11(7)23-2)4-21-6-18-10-12(15)19-14(16)20-13(10)21/h3,6,22H,4-5H2,1-2H3,(H2,16,19,20)
InChIKey
KPMYVWBVTQHIQI-UHFFFAOYSA-N
Compound name
[6-[(2-amino-6-chloropurin-9-yl)methyl]-4-methoxy-5-methylpyridin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0945 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10178 177.6
[M+Na]+ 357.08372 190.9
[M-H]- 333.08722 178.7
[M+NH4]+ 352.12832 187.9
[M+K]+ 373.05766 183.7
[M+H-H2O]+ 317.09176 167.7
[M+HCOO]- 379.09270 191.5
[M+CH3COO]- 393.10835 188.0
[M+Na-2H]- 355.06917 180.8
[M]+ 334.09395 183.7
[M]- 334.09505 183.7
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

No patent data available for this compound.