CID 3006120

Chembl38568

Structural Information

Molecular Formula
C17H18N6O
SMILES
C\1[C@@H](/C1=C\N2C=NC3=C(N=C(N=C32)N)NCC4=CC=CC=C4)CO
InChI
InChI=1S/C17H18N6O/c18-17-21-15(19-7-11-4-2-1-3-5-11)14-16(22-17)23(10-20-14)8-12-6-13(12)9-24/h1-5,8,10,13,24H,6-7,9H2,(H3,18,19,21,22)/b12-8-/t13-/m1/s1
InChIKey
UQLZCBRFHUCBJF-LLBKUYECSA-N
Compound name
[(1S,2Z)-2-[[2-amino-6-(benzylamino)purin-9-yl]methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

322.1542 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16148 180.7
[M+Na]+ 345.14342 192.0
[M-H]- 321.14692 185.8
[M+NH4]+ 340.18802 186.7
[M+K]+ 361.11736 182.3
[M+H-H2O]+ 305.15146 171.1
[M+HCOO]- 367.15240 201.7
[M+CH3COO]- 381.16805 190.0
[M+Na-2H]- 343.12887 185.1
[M]+ 322.15365 182.9
[M]- 322.15475 182.9
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