Lycopene (C40H56)

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(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C

InChI

InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

OAIJSZIZWZSQBC-GYZMGTAESA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

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]+	537.44548	234.2
[M+Na]+	559.42742	250.8
[M-H]-	535.43092	232.6
[M+NH4]+	554.47202	246.6
[M+K]+	575.40136	252.1
[M+H-H2O]+	519.43546	237.8
[M+HCOO]-	581.43640	233.9
[M+CH3COO]-	595.45205	254.8
[M+Na-2H]-	557.41287	228.1
[M]+	536.43765	233.2
[M]-	536.43875	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.44548

234.2

[M+Na]+

559.42742

250.8

[M-H]-

535.43092

232.6

[M+NH4]+

554.47202

246.6

[M+K]+

575.40136

252.1

[M+H-H2O]+

519.43546

237.8

[M+HCOO]-

581.43640

233.9

[M+CH3COO]-

595.45205

254.8

[M+Na-2H]-

557.41287

228.1

[M]+

536.43765

233.2

[M]-

536.43875

233.2

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

Lycopene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe