PubChemLite - All-trans-3,4-didehydrolycopene (C40H54)

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

InChI

InChI=1S/C40H54/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/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

InChIKey

OCMSUPSDVXKDFY-FQMRBFJQSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene

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]+	535.42983	233.1
[M+Na]+	557.41177	250.3
[M-H]-	533.41527	232.2
[M+NH4]+	552.45637	245.8
[M+K]+	573.38571	251.0
[M+H-H2O]+	517.41981	236.7
[M+HCOO]-	579.42075	233.6
[M+CH3COO]-	593.43640	253.4
[M+Na-2H]-	555.39722	227.4
[M]+	534.42200	231.8
[M]-	534.42310	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.42983

233.1

[M+Na]+

557.41177

250.3

[M-H]-

533.41527

232.2

[M+NH4]+

552.45637

245.8

[M+K]+

573.38571

251.0

[M+H-H2O]+

517.41981

236.7

[M+HCOO]-

579.42075

233.6

[M+CH3COO]-

593.43640

253.4

[M+Na-2H]-

555.39722

227.4

[M]+

534.42200

231.8

[M]-

534.42310

231.8

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

All-trans-3,4-didehydrolycopene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe