PubChemLite - 1'-hydroxytorulene (C40H56O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C

InChI

InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+

InChIKey

JLURGIFQNZBRAB-CJXMTMHDSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-ol

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]+	553.44038	231.2
[M+Na]+	575.42232	236.6
[M+NH4]+	570.46692	230.8
[M+K]+	591.39626	232.8
[M-H]-	551.42582	224.8
[M+Na-2H]-	573.40777	234.5
[M]+	552.43255	229.9
[M]-	552.43365	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

231.2

[M+Na]+

575.42232

236.6

[M+NH4]+

570.46692

230.8

[M+K]+

591.39626

232.8

[M-H]-

551.42582

224.8

[M+Na-2H]-

573.40777

234.5

[M]+

552.43255

229.9

[M]-

552.43365

229.9

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

1'-hydroxytorulene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe