PubChemLite - [(4r,6s)-4-[(6-aminopurin-9-yl)methyl]-2-benzyl-5,6-dihydro-4h-cyclopenta[c]pyrazol-6-yl]methanol (C20H21N7O)

Structural Information

Molecular Formula

SMILES

C1[C@H](C2=CN(N=C2[C@H]1CO)CC3=CC=CC=C3)CN4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C20H21N7O/c21-19-18-20(23-11-22-19)26(12-24-18)8-14-6-15(10-28)17-16(14)9-27(25-17)7-13-4-2-1-3-5-13/h1-5,9,11-12,14-15,28H,6-8,10H2,(H2,21,22,23)/t14-,15+/m0/s1

InChIKey

BUNMQBZQHBGVEV-LSDHHAIUSA-N

Compound name

[(4R,6S)-4-[(6-aminopurin-9-yl)methyl]-2-benzyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-6-yl]methanol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	376.18804	186.3
[M+Na]+	398.16998	196.5
[M-H]-	374.17348	191.2
[M+NH4]+	393.21458	196.6
[M+K]+	414.14392	189.2
[M+H-H2O]+	358.17802	175.7
[M+HCOO]-	420.17896	203.1
[M+CH3COO]-	434.19461	195.5
[M+Na-2H]-	396.15543	185.4
[M]+	375.18021	188.4
[M]-	375.18131	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.18804

186.3

[M+Na]+

398.16998

196.5

[M-H]-

374.17348

191.2

[M+NH4]+

393.21458

196.6

[M+K]+

414.14392

189.2

[M+H-H2O]+

358.17802

175.7

[M+HCOO]-

420.17896

203.1

[M+CH3COO]-

434.19461

195.5

[M+Na-2H]-

396.15543

185.4

[M]+

375.18021

188.4

[M]-

375.18131

188.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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