PubChemLite - Mirabilene f isonitrile (C27H47NO5)

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

InChI

InChI=1S/C27H47NO5/c1-11-12-23(29-6)16-24(30-7)17-25(31-8)18-26(32-9)19-27(33-10)21(3)15-20(2)13-14-22(4)28-5/h11,13,15,22-27H,1,12,14,16-19H2,2-4,6-10H3/b20-13+,21-15+/t22-,23-,24-,25-,26-,27-/m0/s1

InChIKey

ZPVKYVUDKSAXRS-GKAJUAEBSA-N

Compound name

(4S,6S,8S,10S,12S,13E,15E,18S)-18-isocyano-4,6,8,10,12-pentamethoxy-13,15-dimethylnonadeca-1,13,15-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]+	466.35271	235.2
[M+Na]+	488.33465	243.1
[M-H]-	464.33815	234.0
[M+NH4]+	483.37925	246.2
[M+K]+	504.30859	245.2
[M+H-H2O]+	448.34269	231.9
[M+HCOO]-	510.34363	232.5
[M+CH3COO]-	524.35928	238.6
[M+Na-2H]-	486.32010	228.1
[M]+	465.34488	232.9
[M]-	465.34598	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.35271

235.2

[M+Na]+

488.33465

243.1

[M-H]-

464.33815

234.0

[M+NH4]+

483.37925

246.2

[M+K]+

504.30859

245.2

[M+H-H2O]+

448.34269

231.9

[M+HCOO]-

510.34363

232.5

[M+CH3COO]-

524.35928

238.6

[M+Na-2H]-

486.32010

228.1

[M]+

465.34488

232.9

[M]-

465.34598

232.9

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

Mirabilene f isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe