24933-18-4 (C25H24N6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=C5C(=N4)N(C=N5)CC6=CC7=C(C=C6)OCO7

InChI

InChI=1S/C25H24N6O4/c1-3-20-22(34-15-32-20)9-17(1)12-29-5-7-30(8-6-29)25-26-11-19-24(28-25)31(14-27-19)13-18-2-4-21-23(10-18)35-16-33-21/h1-4,9-11,14H,5-8,12-13,15-16H2

InChIKey

MNLLPUMOMRAKLN-UHFFFAOYSA-N

Compound name

9-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purine

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]+	473.193176	202.6
[M+Na]+	495.175118	210.5
[M-H]-	471.178624	213.0
[M+NH4]+	490.219723	204.2
[M+K]+	511.149058	208.3
[M+H-H2O]+	455.183160	192.0
[M+HCOO]-	517.184101	209.9
[M+CH3COO]-	531.199751	209.8
[M+Na-2H]-	493.160566	197.5
[M]+	472.18535142	205.4
[M]-	472.18644858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.193176

202.6

[M+Na]+

495.175118

210.5

[M-H]-

471.178624

213.0

[M+NH4]+

490.219723

204.2

[M+K]+

511.149058

208.3

[M+H-H2O]+

455.183160

192.0

[M+HCOO]-

517.184101

209.9

[M+CH3COO]-

531.199751

209.8

[M+Na-2H]-

493.160566

197.5

[M]+

472.18535142

205.4

[M]-

472.18644858

205.4

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

24933-18-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe