CID 6482437

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

Structural Information

Molecular Formula
C20H20ClN7O
SMILES
C1[C@H](C2=CN(N=C2[C@H]1CO)CC3=CC=CC=C3)CN4C=NC5=C4N=C(N=C5Cl)N
InChI
InChI=1S/C20H20ClN7O/c21-18-17-19(25-20(22)24-18)27(11-23-17)8-13-6-14(10-29)16-15(13)9-28(26-16)7-12-4-2-1-3-5-12/h1-5,9,11,13-14,29H,6-8,10H2,(H2,22,24,25)/t13-,14+/m0/s1
InChIKey
OPQHHKPWJHTUFE-UONOGXRCSA-N
Compound name
[(4R,6S)-4-[(2-amino-6-chloropurin-9-yl)methyl]-2-benzyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.14178 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14906 195.4
[M+Na]+ 432.13100 206.9
[M-H]- 408.13450 200.1
[M+NH4]+ 427.17560 205.3
[M+K]+ 448.10494 198.6
[M+H-H2O]+ 392.13904 184.5
[M+HCOO]- 454.13998 207.2
[M+CH3COO]- 468.15563 204.1
[M+Na-2H]- 430.11645 193.0
[M]+ 409.14123 199.6
[M]- 409.14233 199.6
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.