PubChemLite - Mirabilene a isonitrile (C24H41NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H41NO4/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/h10,12,14,20-24H,1,11,13,15-17H2,2-4,6-9H3/b18-12+,19-14+/t20-,21-,22-,23-,24-/m0/s1

InChIKey

HLKNQLQCOZENND-GAAPUSCWSA-N

Compound name

(4S,6S,8S,10S,11E,13E,16S)-16-isocyano-4,6,8,10-tetramethoxy-11,13-dimethylheptadeca-1,11,13-triene

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]+	408.31084	221.1
[M+Na]+	430.29278	229.5
[M-H]-	406.29628	219.1
[M+NH4]+	425.33738	230.2
[M+K]+	446.26672	230.2
[M+H-H2O]+	390.30082	217.5
[M+HCOO]-	452.30176	221.8
[M+CH3COO]-	466.31741	228.8
[M+Na-2H]-	428.27823	215.3
[M]+	407.30301	219.1
[M]-	407.30411	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.31084

221.1

[M+Na]+

430.29278

229.5

[M-H]-

406.29628

219.1

[M+NH4]+

425.33738

230.2

[M+K]+

446.26672

230.2

[M+H-H2O]+

390.30082

217.5

[M+HCOO]-

452.30176

221.8

[M+CH3COO]-

466.31741

228.8

[M+Na-2H]-

428.27823

215.3

[M]+

407.30301

219.1

[M]-

407.30411

219.1

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

Mirabilene a isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe