PubChemLite - (4z,8z,12z,16z,20z,24z)-4,8,12,16,20,24-hexamethyl-28-oxononacosa-4,8,12,16,20,24-hexaenal (C35H56O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H56O2/c1-29(17-9-19-31(3)21-11-23-33(5)25-13-27-35(7)37)15-8-16-30(2)18-10-20-32(4)22-12-24-34(6)26-14-28-36/h16-17,20-21,24-25,28H,8-15,18-19,22-23,26-27H2,1-7H3/b29-17-,30-16-,31-21-,32-20-,33-25-,34-24-

InChIKey

GYBKMNJQFMRDFF-XICDALQFSA-N

Compound name

(4Z,8Z,12Z,16Z,20Z,24Z)-4,8,12,16,20,24-hexamethyl-28-oxononacosa-4,8,12,16,20,24-hexaenal

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]+	509.43532	229.9
[M+Na]+	531.41726	242.8
[M-H]-	507.42076	225.5
[M+NH4]+	526.46186	240.4
[M+K]+	547.39120	243.8
[M+H-H2O]+	491.42530	233.6
[M+HCOO]-	553.42624	229.4
[M+CH3COO]-	567.44189	251.6
[M+Na-2H]-	529.40271	222.0
[M]+	508.42749	230.2
[M]-	508.42859	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.43532

229.9

[M+Na]+

531.41726

242.8

[M-H]-

507.42076

225.5

[M+NH4]+

526.46186

240.4

[M+K]+

547.39120

243.8

[M+H-H2O]+

491.42530

233.6

[M+HCOO]-

553.42624

229.4

[M+CH3COO]-

567.44189

251.6

[M+Na-2H]-

529.40271

222.0

[M]+

508.42749

230.2

[M]-

508.42859

230.2

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

(4z,8z,12z,16z,20z,24z)-4,8,12,16,20,24-hexamethyl-28-oxononacosa-4,8,12,16,20,24-hexaenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe