PubChemLite - Dehydro-beta-carotene (C40H54)

Structural Information

Molecular Formula

SMILES

CC\1=CCCC(/C1=C/C=C(/C=C/C=C(/C=C/C=C/C(=C/C=C/C(=C/C=C\2/C(CCC=C2C)(C)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/h11-14,17-28H,15-16,29-30H2,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+,37-27+,38-28+

InChIKey

RRMHVWZOQSOJEK-VDISQYCASA-N

Compound name

(6Z)-1,5,5-trimethyl-6-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]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]+	535.42983	233.1
[M+Na]+	557.41177	233.0
[M-H]-	533.41527	235.8
[M+NH4]+	552.45637	243.0
[M+K]+	573.38571	221.2
[M+H-H2O]+	517.41981	226.3
[M+HCOO]-	579.42075	241.2
[M+CH3COO]-	593.43640	253.4
[M+Na-2H]-	555.39722	220.0
[M]+	534.42200	227.8
[M]-	534.42310	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.42983

233.1

[M+Na]+

557.41177

233.0

[M-H]-

533.41527

235.8

[M+NH4]+

552.45637

243.0

[M+K]+

573.38571

221.2

[M+H-H2O]+

517.41981

226.3

[M+HCOO]-

579.42075

241.2

[M+CH3COO]-

593.43640

253.4

[M+Na-2H]-

555.39722

220.0

[M]+

534.42200

227.8

[M]-

534.42310

227.8

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

Dehydro-beta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe