PubChemLite - Retinal dimer (C40H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC=C(C(C2)(C)/C=C/C=C(\C)/C=C/C3=C(CCCC3(C)C)C)C=O)/C

InChI

InChI=1S/C40H54O/c1-30(19-23-36-32(3)16-12-25-38(36,5)6)14-10-18-34-21-22-35(29-41)40(9,28-34)27-11-15-31(2)20-24-37-33(4)17-13-26-39(37,7)8/h10-11,14-15,18-24,27,29H,12-13,16-17,25-26,28H2,1-9H3/b18-10+,23-19+,24-20+,27-11+,30-14+,31-15+

InChIKey

JHCJKXALYCOPEL-OELGEJODSA-N

Compound name

6-methyl-4,6-bis[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexa-1,3-diene-1-carbaldehyde

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]+	551.42478	243.6
[M+Na]+	573.40672	253.9
[M+NH4]+	568.45132	252.3
[M+K]+	589.38066	237.3
[M-H]-	549.41022	248.0
[M+Na-2H]-	571.39217	250.2
[M]+	550.41695	246.7
[M]-	550.41805	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

243.6

[M+Na]+

573.40672

253.9

[M+NH4]+

568.45132

252.3

[M+K]+

589.38066

237.3

[M-H]-

549.41022

248.0

[M+Na-2H]-

571.39217

250.2

[M]+

550.41695

246.7

[M]-

550.41805

246.7

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

Retinal dimer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe