PubChemLite - Diretinyl ether (C40H58O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C

InChI

InChI=1S/C40H58O/c1-31(21-23-37-35(5)19-13-27-39(37,7)8)15-11-17-33(3)25-29-41-30-26-34(4)18-12-16-32(2)22-24-38-36(6)20-14-28-40(38,9)10/h11-12,15-18,21-26H,13-14,19-20,27-30H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,31-15+,32-16+,33-25+,34-26+

InChIKey

ALMBISBNVAOMCL-XBWCUBMNSA-N

Compound name

2-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

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]+	555.45608	241.0
[M+Na]+	577.43802	240.0
[M-H]-	553.44152	243.4
[M+NH4]+	572.48262	249.9
[M+K]+	593.41196	230.0
[M+H-H2O]+	537.44606	233.8
[M+HCOO]-	599.44700	248.7
[M+CH3COO]-	613.46265	258.0
[M+Na-2H]-	575.42347	227.8
[M]+	554.44825	238.6
[M]-	554.44935	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.45608

241.0

[M+Na]+

577.43802

240.0

[M-H]-

553.44152

243.4

[M+NH4]+

572.48262

249.9

[M+K]+

593.41196

230.0

[M+H-H2O]+

537.44606

233.8

[M+HCOO]-

599.44700

248.7

[M+CH3COO]-

613.46265

258.0

[M+Na-2H]-

575.42347

227.8

[M]+

554.44825

238.6

[M]-

554.44935

238.6

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

Diretinyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe