PubChemLite - Beta,psi-caroten-4-one (C40H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(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

InChI

InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+

InChIKey

BRKQDNOGSHYATK-HNNISBQLSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

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]+	551.42478	238.0
[M+Na]+	573.40672	237.3
[M-H]-	549.41022	231.8
[M+NH4]+	568.45132	244.3
[M+K]+	589.38066	225.4
[M+H-H2O]+	533.41476	232.0
[M+HCOO]-	595.41570	242.6
[M+CH3COO]-	609.43135	257.2
[M+Na-2H]-	571.39217	222.1
[M]+	550.41695	232.3
[M]-	550.41805	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

238.0

[M+Na]+

573.40672

237.3

[M-H]-

549.41022

231.8

[M+NH4]+

568.45132

244.3

[M+K]+

589.38066

225.4

[M+H-H2O]+

533.41476

232.0

[M+HCOO]-

595.41570

242.6

[M+CH3COO]-

609.43135

257.2

[M+Na-2H]-

571.39217

222.1

[M]+

550.41695

232.3

[M]-

550.41805

232.3

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

Beta,psi-caroten-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe