PubChemLite - Chembl234759 (C27H41N5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=NC2=C1C(=NC)N=CN2C)/C)/C)/C)C

InChI

InChI=1S/C27H41N5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)17-18-32-20-30-27-25(32)26(28-6)29-19-31(27)7/h11,13,15,17,19-20H,8-10,12,14,16,18H2,1-7H3/b22-13+,23-15+,24-17+,28-26?

InChIKey

DZHDJSQPKIPBNM-DATPJQFLSA-N

Compound name

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

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]+	436.34346	218.2
[M+Na]+	458.32540	223.2
[M-H]-	434.32890	217.7
[M+NH4]+	453.37000	226.3
[M+K]+	474.29934	215.3
[M+H-H2O]+	418.33344	207.3
[M+HCOO]-	480.33438	233.0
[M+CH3COO]-	494.35003	239.5
[M+Na-2H]-	456.31085	212.8
[M]+	435.33563	223.4
[M]-	435.33673	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.34346

218.2

[M+Na]+

458.32540

223.2

[M-H]-

434.32890

217.7

[M+NH4]+

453.37000

226.3

[M+K]+

474.29934

215.3

[M+H-H2O]+

418.33344

207.3

[M+HCOO]-

480.33438

233.0

[M+CH3COO]-

494.35003

239.5

[M+Na-2H]-

456.31085

212.8

[M]+

435.33563

223.4

[M]-

435.33673

223.4

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

Chembl234759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe