Schembl7209404 (C23H31N5O3)

Structural Information

Molecular Formula

SMILES

CCN=C1C2=C(N=C(N2)C(C)C)N(C=N1)CC3=CC(=C(C=C3)OC)OC4CCC(C4)O

InChI

InChI=1S/C23H31N5O3/c1-5-24-22-20-23(27-21(26-20)14(2)3)28(13-25-22)12-15-6-9-18(30-4)19(10-15)31-17-8-7-16(29)11-17/h6,9-10,13-14,16-17,29H,5,7-8,11-12H2,1-4H3,(H,26,27)

InChIKey

MMRJDHODQQEOAQ-UHFFFAOYSA-N

Compound name

3-[5-[(6-ethylimino-8-propan-2-yl-7H-purin-3-yl)methyl]-2-methoxyphenoxy]cyclopentan-1-ol

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]+	426.24996	203.9
[M+Na]+	448.23190	211.1
[M-H]-	424.23540	209.3
[M+NH4]+	443.27650	212.4
[M+K]+	464.20584	205.2
[M+H-H2O]+	408.23994	193.3
[M+HCOO]-	470.24088	220.3
[M+CH3COO]-	484.25653	211.9
[M+Na-2H]-	446.21735	200.8
[M]+	425.24213	207.2
[M]-	425.24323	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.24996

203.9

[M+Na]+

448.23190

211.1

[M-H]-

424.23540

209.3

[M+NH4]+

443.27650

212.4

[M+K]+

464.20584

205.2

[M+H-H2O]+

408.23994

193.3

[M+HCOO]-

470.24088

220.3

[M+CH3COO]-

484.25653

211.9

[M+Na-2H]-

446.21735

200.8

[M]+

425.24213

207.2

[M]-

425.24323

207.2

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

Schembl7209404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe