PubChemLite - Mirabilene d isonitrile (C24H39NO4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C(\C)/[N+]#[C-])/C=C(\C)/[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC

InChI

InChI=1S/C24H39NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,11,15-17H2,2-4,6-9H3/b18-12+,19-14+,20-13-/t21-,22-,23-,24-/m0/s1

InChIKey

DXDWWQYVFWGLPI-IRWIXJHFSA-N

Compound name

(4S,6S,8S,10S,11E,13E,15Z)-16-isocyano-4,6,8,10-tetramethoxy-11,13-dimethylheptadeca-1,11,13,15-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]+	406.29518	219.1
[M+Na]+	428.27712	228.0
[M-H]-	404.28062	217.7
[M+NH4]+	423.32172	228.5
[M+K]+	444.25106	228.3
[M+H-H2O]+	388.28516	215.6
[M+HCOO]-	450.28610	220.5
[M+CH3COO]-	464.30175	227.3
[M+Na-2H]-	426.26257	213.7
[M]+	405.28735	216.9
[M]-	405.28845	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.29518

219.1

[M+Na]+

428.27712

228.0

[M-H]-

404.28062

217.7

[M+NH4]+

423.32172

228.5

[M+K]+

444.25106

228.3

[M+H-H2O]+

388.28516

215.6

[M+HCOO]-

450.28610

220.5

[M+CH3COO]-

464.30175

227.3

[M+Na-2H]-

426.26257

213.7

[M]+

405.28735

216.9

[M]-

405.28845

216.9

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

Mirabilene d isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe