PubChemLite - 1-methoxy-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene (C42H52O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=C(C=C2C)OC)C)C)\C)\C)/C)/C)C)C)OC

InChI

InChI=1S/C42H52O2/c1-29(19-15-21-31(3)23-25-39-33(5)27-41(43-11)37(9)35(39)7)17-13-14-18-30(2)20-16-22-32(4)24-26-40-34(6)28-42(44-12)38(10)36(40)8/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+

InChIKey

SOXWBUZWHMMBGV-QQXHRLQXSA-N

Compound name

1-methoxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene

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]+	589.40398	248.9
[M+Na]+	611.38592	252.7
[M-H]-	587.38942	253.6
[M+NH4]+	606.43052	253.6
[M+K]+	627.35986	241.3
[M+H-H2O]+	571.39396	239.7
[M+HCOO]-	633.39490	261.9
[M+CH3COO]-	647.41055	269.0
[M+Na-2H]-	609.37137	233.2
[M]+	588.39615	254.5
[M]-	588.39725	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.40398

248.9

[M+Na]+

611.38592

252.7

[M-H]-

587.38942

253.6

[M+NH4]+

606.43052

253.6

[M+K]+

627.35986

241.3

[M+H-H2O]+

571.39396

239.7

[M+HCOO]-

633.39490

261.9

[M+CH3COO]-

647.41055

269.0

[M+Na-2H]-

609.37137

233.2

[M]+

588.39615

254.5

[M]-

588.39725

254.5

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

1-methoxy-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe