PubChemLite - Ambiguine a isonitrile (C26H31ClN2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H31ClN2/c1-9-24(3,4)22-21-19-15(12-11-13-17(19)29-22)25(5,6)16-14-18(27)26(7,10-2)23(28-8)20(16)21/h9-13,16,18,20,23,29H,1-2,14H2,3-7H3/t16-,18+,20-,23+,26-/m0/s1

InChIKey

GHYIJWADNLIVDB-UMIISBCRSA-N

Compound name

(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-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-tetraene

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]+	407.22488	214.6
[M+Na]+	429.20682	227.0
[M-H]-	405.21032	215.2
[M+NH4]+	424.25142	231.3
[M+K]+	445.18076	206.9
[M+H-H2O]+	389.21486	206.9
[M+HCOO]-	451.21580	217.4
[M+CH3COO]-	465.23145	226.3
[M+Na-2H]-	427.19227	215.1
[M]+	406.21705	208.0
[M]-	406.21815	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22488

214.6

[M+Na]+

429.20682

227.0

[M-H]-

405.21032

215.2

[M+NH4]+

424.25142

231.3

[M+K]+

445.18076

206.9

[M+H-H2O]+

389.21486

206.9

[M+HCOO]-

451.21580

217.4

[M+CH3COO]-

465.23145

226.3

[M+Na-2H]-

427.19227

215.1

[M]+

406.21705

208.0

[M]-

406.21815

208.0

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

Ambiguine a isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe