CID 3006121

Chembl37227

Structural Information

Molecular Formula
C16H22N6O
SMILES
C1CCC(CC1)NC2=C3C(=NC(=N2)N)N(C=N3)/C=C\4/C[C@@H]4CO
InChI
InChI=1S/C16H22N6O/c17-16-20-14(19-12-4-2-1-3-5-12)13-15(21-16)22(9-18-13)7-10-6-11(10)8-23/h7,9,11-12,23H,1-6,8H2,(H3,17,19,20,21)/b10-7-/t11-/m1/s1
InChIKey
SHKXWVVBIGPVKK-ZJRUKIMVSA-N
Compound name
[(1S,2Z)-2-[[2-amino-6-(cyclohexylamino)purin-9-yl]methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

314.18552 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19280 179.9
[M+Na]+ 337.17474 188.8
[M-H]- 313.17824 184.0
[M+NH4]+ 332.21934 186.0
[M+K]+ 353.14868 180.0
[M+H-H2O]+ 297.18278 170.2
[M+HCOO]- 359.18372 196.9
[M+CH3COO]- 373.19937 188.1
[M+Na-2H]- 335.16019 181.8
[M]+ 314.18497 177.8
[M]- 314.18607 177.8
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