CID 16072562

[(1s,4r)-4-[6-(cyclopropylamino)-2-[(e)-(4-dimethylaminophenyl)methyleneamino]purin-9-yl]cyclopent-2-en-1-yl]methanol

Structural Information

Molecular Formula
C23H27N7O
SMILES
CN(C)C1=CC=C(C=C1)/C=N/C2=NC(=C3C(=N2)N(C=N3)[C@@H]4C[C@@H](C=C4)CO)NC5CC5
InChI
InChI=1S/C23H27N7O/c1-29(2)18-8-3-15(4-9-18)12-24-23-27-21(26-17-6-7-17)20-22(28-23)30(14-25-20)19-10-5-16(11-19)13-31/h3-5,8-10,12,14,16-17,19,31H,6-7,11,13H2,1-2H3,(H,26,27,28)/b24-12+/t16-,19+/m1/s1
InChIKey
KQBFKVCWMGGUJE-QFQGCNRJSA-N
Compound name
[(1S,4R)-4-[6-(cyclopropylamino)-2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]purin-9-yl]cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.22772 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.23500 200.9
[M+Na]+ 440.21694 209.6
[M-H]- 416.22044 211.8
[M+NH4]+ 435.26154 205.7
[M+K]+ 456.19088 201.5
[M+H-H2O]+ 400.22498 190.5
[M+HCOO]- 462.22592 223.8
[M+CH3COO]- 476.24157 209.5
[M+Na-2H]- 438.20239 201.8
[M]+ 417.22717 205.5
[M]- 417.22827 205.5
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

No patent data available for this compound.