PubChemLite - Chembl234327 (C25H37N5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=NC2=NC=NC(=C21)N)/C)/C)/C)C

InChI

InChI=1S/C25H37N5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-30-18-29-25-23(30)24(26)27-17-28-25/h9,11,13,15,17-18H,6-8,10,12,14,16H2,1-5H3,(H2,26,27,28)/b20-11+,21-13+,22-15+

InChIKey

ARJRLRARWXKVPD-FLPKSHQQSA-N

Compound name

7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-6-amine

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]+	408.31218	210.8
[M+Na]+	430.29412	215.0
[M-H]-	406.29762	208.4
[M+NH4]+	425.33872	218.7
[M+K]+	446.26806	207.1
[M+H-H2O]+	390.30216	200.2
[M+HCOO]-	452.30310	224.0
[M+CH3COO]-	466.31875	230.9
[M+Na-2H]-	428.27957	205.7
[M]+	407.30435	212.9
[M]-	407.30545	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.31218

210.8

[M+Na]+

430.29412

215.0

[M-H]-

406.29762

208.4

[M+NH4]+

425.33872

218.7

[M+K]+

446.26806

207.1

[M+H-H2O]+

390.30216

200.2

[M+HCOO]-

452.30310

224.0

[M+CH3COO]-

466.31875

230.9

[M+Na-2H]-

428.27957

205.7

[M]+

407.30435

212.9

[M]-

407.30545

212.9

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

Chembl234327

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe