CID 16057434

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

Structural Information

Molecular Formula
C22H24N6O
SMILES
CC1=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/C22H24N6O/c1-14-2-4-15(5-3-14)11-23-22-26-20(25-17-7-8-17)19-21(27-22)28(13-24-19)18-9-6-16(10-18)12-29/h2-6,9,11,13,16-18,29H,7-8,10,12H2,1H3,(H,25,26,27)/b23-11+/t16-,18+/m1/s1
InChIKey
CUAHZTMIMRROOM-ROMLKLQISA-N
Compound name
[(1S,4R)-4-[6-(cyclopropylamino)-2-[(E)-(4-methylphenyl)methylideneamino]purin-9-yl]cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.20117 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.20845 195.2
[M+Na]+ 411.19039 205.3
[M-H]- 387.19389 204.8
[M+NH4]+ 406.23499 200.9
[M+K]+ 427.16433 196.1
[M+H-H2O]+ 371.19843 185.1
[M+HCOO]- 433.19937 217.0
[M+CH3COO]- 447.21502 204.2
[M+Na-2H]- 409.17584 196.1
[M]+ 388.20062 198.9
[M]- 388.20172 198.9
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

No patent data available for this compound.