PubChemLite - Chembl393229 (C26H41N5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=NC2=C1C(=NCN2C)N)/C)/C)/C)C

InChI

InChI=1S/C26H41N5/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-31-19-29-26-24(31)25(27)28-18-30(26)6/h10,12,14,16,19H,7-9,11,13,15,17-18H2,1-6H3,(H2,27,28)/b21-12+,22-14+,23-16+

InChIKey

RDCMSURMDAINGR-MLAGYPMBSA-N

Compound name

3-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2H-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]+	424.34346	216.9
[M+Na]+	446.32540	219.7
[M-H]-	422.32890	214.0
[M+NH4]+	441.37000	224.3
[M+K]+	462.29934	212.1
[M+H-H2O]+	406.33344	206.6
[M+HCOO]-	468.33438	227.0
[M+CH3COO]-	482.35003	235.7
[M+Na-2H]-	444.31085	208.7
[M]+	423.33563	217.0
[M]-	423.33673	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.34346

216.9

[M+Na]+

446.32540

219.7

[M-H]-

422.32890

214.0

[M+NH4]+

441.37000

224.3

[M+K]+

462.29934

212.1

[M+H-H2O]+

406.33344

206.6

[M+HCOO]-

468.33438

227.0

[M+CH3COO]-

482.35003

235.7

[M+Na-2H]-

444.31085

208.7

[M]+

423.33563

217.0

[M]-

423.33673

217.0

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

Chembl393229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe