PubChemLite - 1',2',7',8',11',12'-hexahydrolycopene (C40H62)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H62/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/h11-12,15,17,19,21-22,25,27-31,34H,13-14,16,18,20,23-24,26,32H2,1-10H3/b12-11+,25-15+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

JHBJWUHXPLBCSZ-JLGWONFISA-N

Compound name

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

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]+	543.49245	238.3
[M+Na]+	565.47439	253.1
[M-H]-	541.47789	234.2
[M+NH4]+	560.51899	249.6
[M+K]+	581.44833	255.8
[M+H-H2O]+	525.48243	241.8
[M+HCOO]-	587.48337	235.5
[M+CH3COO]-	601.49902	258.9
[M+Na-2H]-	563.45984	230.8
[M]+	542.48462	237.9
[M]-	542.48572	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.49245

238.3

[M+Na]+

565.47439

253.1

[M-H]-

541.47789

234.2

[M+NH4]+

560.51899

249.6

[M+K]+

581.44833

255.8

[M+H-H2O]+

525.48243

241.8

[M+HCOO]-

587.48337

235.5

[M+CH3COO]-

601.49902

258.9

[M+Na-2H]-

563.45984

230.8

[M]+

542.48462

237.9

[M]-

542.48572

237.9

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

1',2',7',8',11',12'-hexahydrolycopene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe