5-cis-10'-apo-lycopenal (C27H36O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3/b8-7+,17-10+,20-11+,21-12+,24-14+,25-15+,26-18-,27-19+

InChIKey

IVMLONFHZYZDNZ-OGRVSQEASA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16Z)-4,9,13,17,21-pentamethyldocosa-2,4,6,8,10,12,14,16,20-nonaenal

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]+	377.283876	200.4
[M+Na]+	399.265818	201.8
[M-H]-	375.269324	198.1
[M+NH4]+	394.310423	206.9
[M+K]+	415.239758	192.9
[M+H-H2O]+	359.273860	194.2
[M+HCOO]-	421.274801	208.2
[M+CH3COO]-	435.290451	221.6
[M+Na-2H]-	397.251266	191.1
[M]+	376.27605142	200.4
[M]-	376.27714858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.283876

200.4

[M+Na]+

399.265818

201.8

[M-H]-

375.269324

198.1

[M+NH4]+

394.310423

206.9

[M+K]+

415.239758

192.9

[M+H-H2O]+

359.273860

194.2

[M+HCOO]-

421.274801

208.2

[M+CH3COO]-

435.290451

221.6

[M+Na-2H]-

397.251266

191.1

[M]+

376.27605142

200.4

[M]-

376.27714858

200.4

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

5-cis-10'-apo-lycopenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe