PubChemLite - 1,2,3-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene (C40H46)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)C)C)C)/C)/C)C

InChI

InChI=1S/C40H46/c1-29(17-13-19-31(3)21-26-39-27-25-33(5)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-28-40-35(7)24-23-34(6)37(40)9/h11-21,23-27H,1-10H3/b12-11+,17-13+,18-14+,26-21+,29-15+,30-16+,31-19+,32-20+

InChIKey

OEQFLLIFMSPFLN-TWVJERRRSA-N

Compound name

1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene

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]+	527.36718	240.2
[M+Na]+	549.34912	246.5
[M-H]-	525.35262	242.8
[M+NH4]+	544.39372	246.1
[M+K]+	565.32306	232.1
[M+H-H2O]+	509.35716	225.7
[M+HCOO]-	571.35810	248.5
[M+CH3COO]-	585.37375	255.4
[M+Na-2H]-	547.33457	226.0
[M]+	526.35935	235.4
[M]-	526.36045	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.36718

240.2

[M+Na]+

549.34912

246.5

[M-H]-

525.35262

242.8

[M+NH4]+

544.39372

246.1

[M+K]+

565.32306

232.1

[M+H-H2O]+

509.35716

225.7

[M+HCOO]-

571.35810

248.5

[M+CH3COO]-

585.37375

255.4

[M+Na-2H]-

547.33457

226.0

[M]+

526.35935

235.4

[M]-

526.36045

235.4

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

1,2,3-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe