PubChemLite - Ssr-162369 (C27H33N5O2)

Structural Information

Molecular Formula

SMILES

CC(=CCN1C(=NC2=C1C(=O)N(C(=C)N2C)CC(=O)C3=CC=CC=C3)C4CC[C@@H]5[C@H]4CCN5)C

InChI

InChI=1S/C27H33N5O2/c1-17(2)13-15-31-24-26(29-25(31)21-10-11-22-20(21)12-14-28-22)30(4)18(3)32(27(24)34)16-23(33)19-8-6-5-7-9-19/h5-9,13,20-22,28H,3,10-12,14-16H2,1-2,4H3/t20-,21?,22+/m0/s1

InChIKey

PBLJWGCWKPKYPH-JAFNVKOHSA-N

Compound name

8-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-4-yl]-3-methyl-7-(3-methylbut-2-enyl)-2-methylidene-1-phenacylpurin-6-one

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]+	460.27071	219.3
[M+Na]+	482.25265	224.1
[M-H]-	458.25615	223.4
[M+NH4]+	477.29725	227.5
[M+K]+	498.22659	216.2
[M+H-H2O]+	442.26069	209.5
[M+HCOO]-	504.26163	226.1
[M+CH3COO]-	518.27728	224.4
[M+Na-2H]-	480.23810	206.5
[M]+	459.26288	215.6
[M]-	459.26398	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.27071

219.3

[M+Na]+

482.25265

224.1

[M-H]-

458.25615

223.4

[M+NH4]+

477.29725

227.5

[M+K]+

498.22659

216.2

[M+H-H2O]+

442.26069

209.5

[M+HCOO]-

504.26163

226.1

[M+CH3COO]-

518.27728

224.4

[M+Na-2H]-

480.23810

206.5

[M]+

459.26288

215.6

[M]-

459.26398

215.6

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

Ssr-162369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe