3-methyl-1,2-didehydro-2,3-dihydrosqualene (C31H52)

Structural Information

Molecular Formula

SMILES

CC(CC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C(=C)C

InChI

InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+

InChIKey

ANCCRFGXJYBRIW-SKQHXPRYSA-N

Compound name

(6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene

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]+	425.414176	221.1
[M+Na]+	447.396118	219.1
[M-H]-	423.399624	210.1
[M+NH4]+	442.440723	224.2
[M+K]+	463.370058	212.0
[M+H-H2O]+	407.404160	214.3
[M+HCOO]-	469.405101	215.1
[M+CH3COO]-	483.420751	238.9
[M+Na-2H]-	445.381566	207.0
[M]+	424.40635142	216.9
[M]-	424.40744858	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.414176

221.1

[M+Na]+

447.396118

219.1

[M-H]-

423.399624

210.1

[M+NH4]+

442.440723

224.2

[M+K]+

463.370058

212.0

[M+H-H2O]+

407.404160

214.3

[M+HCOO]-

469.405101

215.1

[M+CH3COO]-

483.420751

238.9

[M+Na-2H]-

445.381566

207.0

[M]+

424.40635142

216.9

[M]-

424.40744858

216.9

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

3-methyl-1,2-didehydro-2,3-dihydrosqualene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe