CID 3006045

Chembl288353

Structural Information

Molecular Formula
C14H17N5O2
SMILES
C1CC1COC2=NC(=NC3=C2N=CN3/C=C\4/C[C@@H]4CO)N
InChI
InChI=1S/C14H17N5O2/c15-14-17-12-11(13(18-14)21-6-8-1-2-8)16-7-19(12)4-9-3-10(9)5-20/h4,7-8,10,20H,1-3,5-6H2,(H2,15,17,18)/b9-4-/t10-/m1/s1
InChIKey
KGWBYJFWZNITGI-ZUYFITGHSA-N
Compound name
[(1S,2Z)-2-[[2-amino-6-(cyclopropylmethoxy)purin-9-yl]methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

287.1382 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14548 188.9
[M+Na]+ 310.12742 199.3
[M-H]- 286.13092 193.0
[M+NH4]+ 305.17202 190.9
[M+K]+ 326.10136 190.9
[M+H-H2O]+ 270.13546 181.2
[M+HCOO]- 332.13640 205.7
[M+CH3COO]- 346.15205 195.9
[M+Na-2H]- 308.11287 188.5
[M]+ 287.13765 193.5
[M]- 287.13875 193.5
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