PubChemLite - Methyl 4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate (C42H54O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)C(=O)OC)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC)/C)/C

InChI

InChI=1S/C42H54O4/c1-31(19-14-21-33(3)23-16-24-35(5)40(43)29-30-42(8,9)46-11)17-12-13-18-32(2)20-15-22-34(4)25-26-38-27-28-39(41(44)45-10)37(7)36(38)6/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,26-25+,31-17+,32-18+,33-21+,34-22+,35-24+

InChIKey

BMUXIZRXKLVBBN-MQHHHOMYSA-N

Compound name

methyl 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate

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]+	623.40948	236.2
[M+Na]+	645.39142	251.4
[M-H]-	621.39492	239.4
[M+NH4]+	640.43602	252.3
[M+K]+	661.36536	251.6
[M+H-H2O]+	605.39946	239.5
[M+HCOO]-	667.40040	243.9
[M+CH3COO]-	681.41605	269.1
[M+Na-2H]-	643.37687	229.2
[M]+	622.40165	237.6
[M]-	622.40275	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.40948

236.2

[M+Na]+

645.39142

251.4

[M-H]-

621.39492

239.4

[M+NH4]+

640.43602

252.3

[M+K]+

661.36536

251.6

[M+H-H2O]+

605.39946

239.5

[M+HCOO]-

667.40040

243.9

[M+CH3COO]-

681.41605

269.1

[M+Na-2H]-

643.37687

229.2

[M]+

622.40165

237.6

[M]-

622.40275

237.6

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

Methyl 4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-24-methoxy-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,3-dimethylbenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe