CID 468298

[(1s,4r)-4-[2-amino-6-(propylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol

Structural Information

Molecular Formula
C14H20N6O
SMILES
CCCNC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO
InChI
InChI=1S/C14H20N6O/c1-2-5-16-12-11-13(19-14(15)18-12)20(8-17-11)10-4-3-9(6-10)7-21/h3-4,8-10,21H,2,5-7H2,1H3,(H3,15,16,18,19)/t9-,10+/m1/s1
InChIKey
QAPRHPNUBLNREC-ZJUUUORDSA-N
Compound name
[(1S,4R)-4-[2-amino-6-(propylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

288.16986 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17714 165.4
[M+Na]+ 311.15908 174.5
[M-H]- 287.16258 167.6
[M+NH4]+ 306.20368 179.3
[M+K]+ 327.13302 169.3
[M+H-H2O]+ 271.16712 156.0
[M+HCOO]- 333.16806 186.1
[M+CH3COO]- 347.18371 176.1
[M+Na-2H]- 309.14453 168.1
[M]+ 288.16931 166.0
[M]- 288.17041 166.0
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