PubChemLite - 3-hydroxy-b,e-caroten-3'-one (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC(=O)CC2(C)C)C)/C)/C

InChI

InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,36-37,42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

OABQIJAIRYEICK-DKLMTRRASA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-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]+	567.41963	236.5
[M+Na]+	589.40157	237.5
[M-H]-	565.40507	238.4
[M+NH4]+	584.44617	244.7
[M+K]+	605.37551	226.7
[M+H-H2O]+	549.40961	230.8
[M+HCOO]-	611.41055	243.4
[M+CH3COO]-	625.42620	258.5
[M+Na-2H]-	587.38702	222.6
[M]+	566.41180	233.3
[M]-	566.41290	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

236.5

[M+Na]+

589.40157

237.5

[M-H]-

565.40507

238.4

[M+NH4]+

584.44617

244.7

[M+K]+

605.37551

226.7

[M+H-H2O]+

549.40961

230.8

[M+HCOO]-

611.41055

243.4

[M+CH3COO]-

625.42620

258.5

[M+Na-2H]-

587.38702

222.6

[M]+

566.41180

233.3

[M]-

566.41290

233.3

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

3-hydroxy-b,e-caroten-3'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe