PubChemLite - 1,2-dihydrolycopene (C40H58)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H58/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/h11-12,15-19,21-22,25-32,34H,13-14,20,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

AQUGAIXUCCPEFP-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-dodecaene

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]+	539.46114	235.5
[M+Na]+	561.44308	251.5
[M-H]-	537.44658	233.0
[M+NH4]+	556.48768	247.5
[M+K]+	577.41702	253.2
[M+H-H2O]+	521.45112	239.1
[M+HCOO]-	583.45206	234.3
[M+CH3COO]-	597.46771	256.1
[M+Na-2H]-	559.42853	228.9
[M]+	538.45331	234.6
[M]-	538.45441	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.46114

235.5

[M+Na]+

561.44308

251.5

[M-H]-

537.44658

233.0

[M+NH4]+

556.48768

247.5

[M+K]+

577.41702

253.2

[M+H-H2O]+

521.45112

239.1

[M+HCOO]-

583.45206

234.3

[M+CH3COO]-

597.46771

256.1

[M+Na-2H]-

559.42853

228.9

[M]+

538.45331

234.6

[M]-

538.45441

234.6

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

1,2-dihydrolycopene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe