PubChemLite - 3,4-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)/C=C/C2=C(C=CCC2(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/h11-15,17-23,25-28H,16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

InChIKey

SONVPQQKNKXERO-JLTXGRSLSA-N

Compound name

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

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	234.1
[M+Na]+	557.41177	234.6
[M-H]-	533.41527	237.2
[M+NH4]+	552.45637	244.0
[M+K]+	573.38571	223.2
[M+H-H2O]+	517.41981	227.0
[M+HCOO]-	579.42075	243.4
[M+CH3COO]-	593.43640	254.3
[M+Na-2H]-	555.39722	221.8
[M]+	534.42200	231.0
[M]-	534.42310	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.42983

234.1

[M+Na]+

557.41177

234.6

[M-H]-

533.41527

237.2

[M+NH4]+

552.45637

244.0

[M+K]+

573.38571

223.2

[M+H-H2O]+

517.41981

227.0

[M+HCOO]-

579.42075

243.4

[M+CH3COO]-

593.43640

254.3

[M+Na-2H]-

555.39722

221.8

[M]+

534.42200

231.0

[M]-

534.42310

231.0

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

3,4-didehydro-beta-carotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe