PubChemLite - Ambiguine h cation (C26H33N2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#C)C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)C=C

InChI

InChI=1S/C26H33N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h8-13,17,20,23,28H,1-2,14-15H2,3-7H3/q+1/t17-,20-,23+,26-/m0/s1

InChIKey

KQWAKTWJWYLNME-CSOFANMDSA-N

Compound name

[(2S,3R,4R,7S)-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methylidyneazanium

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]+	374.27165	205.0
[M+Na]+	396.25359	217.1
[M-H]-	372.25709	207.2
[M+NH4]+	391.29819	222.8
[M+K]+	412.22753	198.2
[M+H-H2O]+	356.26163	194.5
[M+HCOO]-	418.26257	212.6
[M+CH3COO]-	432.27822	224.8
[M+Na-2H]-	394.23904	207.5
[M]+	373.26382	198.6
[M]-	373.26492	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.27165

205.0

[M+Na]+

396.25359

217.1

[M-H]-

372.25709

207.2

[M+NH4]+

391.29819

222.8

[M+K]+

412.22753

198.2

[M+H-H2O]+

356.26163

194.5

[M+HCOO]-

418.26257

212.6

[M+CH3COO]-

432.27822

224.8

[M+Na-2H]-

394.23904

207.5

[M]+

373.26382

198.6

[M]-

373.26492

198.6

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

Ambiguine h cation

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe