CID 91819803

2-hydroxycanthaxanthin

Structural Information

Molecular Formula
C40H52O3
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/C2=C(C(=O)C[C@@H](C2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)37(42)27-38(43)40(35,9)10/h11-24,38,43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1
InChIKey
PTEUYSBQIGCBQB-RWADNKMLSA-N
Compound name
(5S)-5-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

580.39166 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.398936 235.1
[M+Na]+ 603.380878 237.2
[M-H]- 579.384384 237.4
[M+NH4]+ 598.425483 242.9
[M+K]+ 619.354818 226.7
[M+H-H2O]+ 563.388920 229.9
[M+HCOO]- 625.389861 242.5
[M+CH3COO]- 639.405511 261.3
[M+Na-2H]- 601.366326 221.3
[M]+ 580.39111142 233.2
[M]- 580.39220858 233.2
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.