PubChemLite - Chembl234318 (C27H42N5O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOC)C)/C)/C)/C)C

InChI

InChI=1S/C27H42N5O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)17-18-32-20-31(6)27-25(32)26(30-33-7)28-19-29-27/h11,13,15,17,19-20H,8-10,12,14,16,18H2,1-7H3,(H,28,29,30)/q+1/b22-13+,23-15+,24-17+

InChIKey

BPVXQPOOGQHNQS-IYRYOAFKSA-N

Compound name

N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-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]+	453.34621	222.3
[M+Na]+	475.32815	226.0
[M-H]-	451.33165	220.8
[M+NH4]+	470.37275	228.6
[M+K]+	491.30209	213.3
[M+H-H2O]+	435.33619	214.2
[M+HCOO]-	497.33713	235.3
[M+CH3COO]-	511.35278	232.8
[M+Na-2H]-	473.31360	219.5
[M]+	452.33838	226.3
[M]-	452.33948	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.34621

222.3

[M+Na]+

475.32815

226.0

[M-H]-

451.33165

220.8

[M+NH4]+

470.37275

228.6

[M+K]+

491.30209

213.3

[M+H-H2O]+

435.33619

214.2

[M+HCOO]-

497.33713

235.3

[M+CH3COO]-

511.35278

232.8

[M+Na-2H]-

473.31360

219.5

[M]+

452.33838

226.3

[M]-

452.33948

226.3

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

Chembl234318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe