PubChemLite - 4'-apo-beta-carotenal (C35H46O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/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)/C)/C

InChI

InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+

InChIKey

FTQSFEZUHZHOAT-BRZOAGJPSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal

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]+	483.36214	230.6
[M+Na]+	505.34408	236.6
[M+NH4]+	500.38868	219.7
[M+K]+	521.31802	222.3
[M-H]-	481.34758	228.3
[M+Na-2H]-	503.32953	229.0
[M]+	482.35431	230.2
[M]-	482.35541	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.36214

230.6

[M+Na]+

505.34408

236.6

[M+NH4]+

500.38868

219.7

[M+K]+

521.31802

222.3

[M-H]-

481.34758

228.3

[M+Na-2H]-

503.32953

229.0

[M]+

482.35431

230.2

[M]-

482.35541

230.2

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

4'-apo-beta-carotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe