PubChemLite - Chembl442077 (C26H40N5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H40N5/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-31-19-30(6)26-24(31)25(27)28-18-29-26/h10,12,14,16,18-19H,7-9,11,13,15,17H2,1-6H3,(H2,27,28,29)/q+1/b21-12+,22-14+,23-16+

InChIKey

QJNIEHPWOCESBT-MLAGYPMBSA-N

Compound name

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]+	423.33565	215.2
[M+Na]+	445.31759	219.7
[M-H]-	421.32109	213.4
[M+NH4]+	440.36219	222.6
[M+K]+	461.29153	206.2
[M+H-H2O]+	405.32563	207.5
[M+HCOO]-	467.32657	227.8
[M+CH3COO]-	481.34222	227.4
[M+Na-2H]-	443.30304	211.7
[M]+	422.32782	216.6
[M]-	422.32892	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.33565

215.2

[M+Na]+

445.31759

219.7

[M-H]-

421.32109

213.4

[M+NH4]+

440.36219

222.6

[M+K]+

461.29153

206.2

[M+H-H2O]+

405.32563

207.5

[M+HCOO]-

467.32657

227.8

[M+CH3COO]-

481.34222

227.4

[M+Na-2H]-

443.30304

211.7

[M]+

422.32782

216.6

[M]-

422.32892

216.6

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

Chembl442077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe