CID 135410950

4-[(e)-n-[6-(cyclopropylamino)-9-[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]-c-methyl-carbonimidoyl]phenol

Structural Information

Molecular Formula
C22H24N6O2
SMILES
C/C(=N\C1=NC(=C2C(=N1)N(C=N2)[C@@H]3C[C@@H](C=C3)CO)NC4CC4)/C5=CC=C(C=C5)O
InChI
InChI=1S/C22H24N6O2/c1-13(15-3-8-18(30)9-4-15)24-22-26-20(25-16-5-6-16)19-21(27-22)28(12-23-19)17-7-2-14(10-17)11-29/h2-4,7-9,12,14,16-17,29-30H,5-6,10-11H2,1H3,(H,25,26,27)/b24-13+/t14-,17+/m1/s1
InChIKey
WVRKZQMHTYBPOI-CRRXUQMMSA-N
Compound name
4-[(E)-N-[6-(cyclopropylamino)-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]-C-methylcarbonimidoyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.19608 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20336 195.4
[M+Na]+ 427.18530 204.5
[M-H]- 403.18880 204.1
[M+NH4]+ 422.22990 199.7
[M+K]+ 443.15924 195.7
[M+H-H2O]+ 387.19334 186.1
[M+HCOO]- 449.19428 215.1
[M+CH3COO]- 463.20993 203.7
[M+Na-2H]- 425.17075 195.5
[M]+ 404.19553 198.4
[M]- 404.19663 198.4
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.