CID 14409079

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

Structural Information

Molecular Formula
C40H54O2
SMILES
CC1=CC(CC(C1/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)(C)C)O
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/h11-26,35,37-38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
OTHWKRBAHPOBSP-DKLMTRRASA-N
Compound name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

566.41235 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.41963 247.7
[M+Na]+ 589.40157 254.4
[M+NH4]+ 584.44617 251.8
[M+K]+ 605.37551 241.8
[M-H]- 565.40507 247.2
[M+Na-2H]- 587.38702 247.8
[M]+ 566.41180 248.2
[M]- 566.41290 248.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.