CID 16072561

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

Structural Information

Molecular Formula
C22H24N6O2
SMILES
COC1=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/C22H24N6O2/c1-30-18-8-3-14(4-9-18)11-23-22-26-20(25-16-5-6-16)19-21(27-22)28(13-24-19)17-7-2-15(10-17)12-29/h2-4,7-9,11,13,15-17,29H,5-6,10,12H2,1H3,(H,25,26,27)/b23-11+/t15-,17+/m1/s1
InChIKey
DQIBFBKSAOABIR-LNBSHUQBSA-N
Compound name
[(1S,4R)-4-[6-(cyclopropylamino)-2-[(E)-(4-methoxyphenyl)methylideneamino]purin-9-yl]cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.19608 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20336 197.8
[M+Na]+ 427.18530 207.6
[M-H]- 403.18880 207.5
[M+NH4]+ 422.22990 202.7
[M+K]+ 443.15924 199.0
[M+H-H2O]+ 387.19334 187.7
[M+HCOO]- 449.19428 219.7
[M+CH3COO]- 463.20993 206.7
[M+Na-2H]- 425.17075 198.9
[M]+ 404.19553 202.8
[M]- 404.19663 202.8
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

No patent data available for this compound.