PubChemLite - 119980-00-6 (C36H54O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C36H54O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37)25-26-36(34)38/h13,15,17,19,21,23,25-27,37-38H,8-12,14,16,18,20,22,24H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+

InChIKey

GYXOFGKCNHUEPR-LAAQXVIISA-N

Compound name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzene-1,4-diol

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]+	519.41963	242.5
[M+Na]+	541.40157	240.1
[M-H]-	517.40507	239.6
[M+NH4]+	536.44617	225.6
[M+K]+	557.37551	230.8
[M+H-H2O]+	501.40961	234.4
[M+HCOO]-	563.41055	223.9
[M+CH3COO]-	577.42620	249.0
[M+Na-2H]-	539.38702	227.3
[M]+	518.41180	243.6
[M]-	518.41290	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.41963

242.5

[M+Na]+

541.40157

240.1

[M-H]-

517.40507

239.6

[M+NH4]+

536.44617

225.6

[M+K]+

557.37551

230.8

[M+H-H2O]+

501.40961

234.4

[M+HCOO]-

563.41055

223.9

[M+CH3COO]-

577.42620

249.0

[M+Na-2H]-

539.38702

227.3

[M]+

518.41180

243.6

[M]-

518.41290

243.6

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

119980-00-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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