CID 135421292

2-amino-9-[[(4r,6s)-2-benzyl-6-(hydroxymethyl)-5,6-dihydro-4h-cyclopenta[c]pyrazol-4-yl]methyl]purin-6-ol

Structural Information

Molecular Formula
C20H21N7O2
SMILES
C1[C@H](C2=CN(N=C2[C@H]1CO)CC3=CC=CC=C3)CN4C=NC5=C4N=C(NC5=O)N
InChI
InChI=1S/C20H21N7O2/c21-20-23-18-17(19(29)24-20)22-11-26(18)8-13-6-14(10-28)16-15(13)9-27(25-16)7-12-4-2-1-3-5-12/h1-5,9,11,13-14,28H,6-8,10H2,(H3,21,23,24,29)/t13-,14+/m0/s1
InChIKey
MKOHDVJMATVMSO-UONOGXRCSA-N
Compound name
2-amino-9-[[(4R,6S)-2-benzyl-6-(hydroxymethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.17566 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18294 190.2
[M+Na]+ 414.16488 200.7
[M-H]- 390.16838 194.4
[M+NH4]+ 409.20948 199.3
[M+K]+ 430.13882 192.9
[M+H-H2O]+ 374.17292 180.3
[M+HCOO]- 436.17386 205.7
[M+CH3COO]- 450.18951 198.8
[M+Na-2H]- 412.15033 188.4
[M]+ 391.17511 191.7
[M]- 391.17621 191.7
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.