PubChemLite - Chembl3586410 (C26H40N5)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)N)C)/C)/CC[C@H]3C(=C)CCCC3(C)C

InChI

InChI=1S/C26H40N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,17-18,22H,3,7-8,10-13,15-16H2,1-2,4-6H3,(H2,27,28,29)/q+1/b19-9+,20-14+/t22-/m0/s1

InChIKey

PPCBHTAMQFLZHZ-VTUSAZOXSA-N

Compound name

7-[(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methylpurin-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	212.3
[M+Na]+	445.31759	217.7
[M-H]-	421.32109	213.6
[M+NH4]+	440.36219	221.5
[M+K]+	461.29153	204.0
[M+H-H2O]+	405.32563	204.2
[M+HCOO]-	467.32657	223.5
[M+CH3COO]-	481.34222	227.0
[M+Na-2H]-	443.30304	210.0
[M]+	422.32782	210.0
[M]-	422.32892	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.33565

212.3

[M+Na]+

445.31759

217.7

[M-H]-

421.32109

213.6

[M+NH4]+

440.36219

221.5

[M+K]+

461.29153

204.0

[M+H-H2O]+

405.32563

204.2

[M+HCOO]-

467.32657

223.5

[M+CH3COO]-

481.34222

227.0

[M+Na-2H]-

443.30304

210.0

[M]+

422.32782

210.0

[M]-

422.32892

210.0

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

Chembl3586410

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe