15,15' didehydro-beta-carotene (C40H54)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C#C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C

InChI

InChI=1S/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h13-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

InChIKey

USOYOVIXFHOMRI-AYPYYXBOSA-N

Compound name

1,3,3-trimethyl-2-[(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]cyclohexene

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]+	535.429826	237.8
[M+Na]+	557.411768	241.8
[M-H]-	533.415274	239.6
[M+NH4]+	552.456373	246.8
[M+K]+	573.385708	227.0
[M+H-H2O]+	517.419810	225.6
[M+HCOO]-	579.420751	241.6
[M+CH3COO]-	593.436401	253.6
[M+Na-2H]-	555.397216	224.6
[M]+	534.42200142	228.3
[M]-	534.42309858	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.429826

237.8

[M+Na]+

557.411768

241.8

[M-H]-

533.415274

239.6

[M+NH4]+

552.456373

246.8

[M+K]+

573.385708

227.0

[M+H-H2O]+

517.419810

225.6

[M+HCOO]-

579.420751

241.6

[M+CH3COO]-

593.436401

253.6

[M+Na-2H]-

555.397216

224.6

[M]+

534.42200142

228.3

[M]-

534.42309858

228.3

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

15,15' didehydro-beta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe